@article { ISI:000233129500063, title = {Cobalt and magnesium ferrite nanoparticles: preparation using liquid foams as templates and their magnetic characteristics}, journal = {Langmuir}, volume = {21}, number = {23}, year = {2005}, month = {NOV}, pages = {10638-10643}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

An easy and convenient method for the synthesis of cobalt and magnesium ferrite nanoparticles is demonstrated using liquid foams as templates. The foam is formed from an aqueous mixture of an anionic surfactant and the desired metal ions, where the metal ions are electrostatically entrapped by the surfactant at the thin borders between the foam bubbles and their junctions. The hydrolysis is carried out using alkali resulting in the formation of desired nanoparticles, with the foam playing the role of a template. However, in the formation of ferrites with the formula MFe2O4, where the metal ion and iron possess oxidation states of +2 and +3, respectively, forming a foam from a 1:2 mixture of the desired ionic solutions would lead to a foam composition at variance with the original solution mixture because of greater electrostatic binding of ions possessing a greater charge with the surfactant. In our procedure, we circumvent this problem by preparing the foam from a 1:2 mixture of M2+ and Fe2+ ions and then utilizing the in situ conversion of Fe2+ to Fe3+ under basic conditions inside the foam matrix to get the desired composition of the metal ions with the required oxidation states. The fact that we could prepare both CoFe2O4 and MgFe2O4 particles shows the vast scope of this method for making even multicomponent oxides. The magnetic nanoparticles thus obtained exhibit a good crystalline nature and are characterized by superparamagnetic properties. The magnetic features observed for CoFe2O4 and MgFe2O4 nanoparticles are well in accordance with the expected behaviors, with CoFe2O4 particles showing higher blocking temperatures and larger coercivities. These features can easily be explained by the contribution of Co2+ sites to the magnetocrystalline anisotropy and the absence of the same from the Mg2+ ions.

}, issn = {0743-7463}, doi = {10.1021/la051595k}, author = {Bala, Tanushree and Sankar, C. R. and Baidakova, Marina and Osipov, V. and Enoki, Toshiaki and Joy, Pattayil Alias and Bhagavatula L. V. Prasad and Sastry, M.} } @article { ISI:000230945400267, title = {Isopropyl 2,5-anhydro-3,4-di-O-tert-butyldiphenyl-silyl-L-ribonate}, journal = {Acta Crystallographica Section E - Structure Reports Online}, volume = {61}, number = {8}, year = {2005}, month = {AUG}, pages = {O2724-O2726}, publisher = {BLACKWELL PUBLISHING}, type = {Article}, address = {9600 GARSINGTON RD, OXFORD OX4 2DQ, OXON, ENGLAND}, abstract = {

Determination of the crystal structure of the title compound, C40H50O5Si2, firmly established its relative configuration and hence that of some related tetrahydrofuran carboxylates. The material crystallizes with Z{\textquoteright} = 2. Except for the chiral centres, the two independent molecules are related by a pseudo-centre of symmetry.

}, issn = {1600-5368}, doi = {10.1107/S1600536805023822}, author = {Glawar, A. F. G. and Watkin, D. J. and Sanjayan, G. J. and Tranter, G. E. and Edwards, Alison A. and Fleet, George W. J.} } @article { ISI:000232817700072, title = {NalO(4)/LiBr-mediated diastereoselective dihydroxylation of olefins: a catalytic approach to the prevost-woodward reaction}, journal = {Organic Letters}, volume = {7}, number = {22}, year = {2005}, month = {OCT}, pages = {5071-5074}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

LlBr catalyzes efficiently the dihydroxylation of alkenes to afford syn and anti diols with excellent diastereoselectivity depending upon the use of NaIO4 (30 mol \%) or Phl(OAc)(2) (1 equiv), respectively, as the oxidants. The oxidation of non-benzylic halides has been achieved for the first time to afford the corresponding diols in excellent yields.

}, issn = {1523-7060}, doi = {10.1021/ol052080n}, author = {Emmanuvel, Lourdusamy and Shaikh, T. M. A. and Sudalai, A.} } @article { ISI:000226887500027, title = {Phase transitions in octanethiol-capped Ag nanocluster microfilm assemblies}, journal = {Thermochimica Acta}, volume = {426}, number = {1-2}, year = {2005}, month = {FEB}, pages = {207-212}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

We describe phase transitions in microfilm assemblies of octanethiol (OT)-capped 2-4 nm-diameter Ag nanoclusters prepared from solutions with OT/Ag+ ratios of similar to50. Using DSC we observe two melting/crystallization-type reversible phase transitions: one at similar to61 degreesC due to interdigiated unattached octanethiol, and the other at similar to125 degreesC due to the phase comprised of the assembly of OT-capped nanoclusters. Increased thermal fluctuations weaken the inter-chain hydrophobic interactions between interdigitated OT molecules, leading to both phase transitions. The thiolate bond of OT-molecules bound to Ag nanoclusters are more rigid, thereby requiring a higher temperature to increase the flexibility of the alkyl chain of OT, and to melt the nanocluster assembly. The mobility of the nanoclusters in the melt is limited, and morphological features of the original assemblies are retained during recrystallization. No observable mass loss is detected up to similar to180 degreesC, above which OT molecules desorb from the Ag nanoclusters. (C) 2004 Elsevier B.V. All rights reserved.

}, keywords = {differential thermal analysis, infrared spectroscopy, phase transitions, silver nanoclusters}, issn = {0040-6031}, doi = {10.1016/j.tca.2004.08.009}, author = {Ellis, A. and D{\textquoteright}Arcy-Galla, J. and Vijayamohanan, K. and Goswami, R. and Ganesan, P. G. and Ryu, C. and Ramanath, G.} } @article { ISI:000230436500003, title = {Photoluminescent core-shell particles of organic dye in silica}, journal = {Journal of Luminescence}, volume = {114}, number = {1}, year = {2005}, month = {JUL}, pages = {15-23}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Using a single silica precursor, Rhodamine 6G organic dye molecules have been entrapped in silica particles resulting into core-shell particles of similar to 500 nm diameter. Energy dispersive X-ray analysis, X-ray photoelectron spectroscopy and transmission electron microscopy analysis reveals that dye molecules are trapped inside the silica particles. Photoluminescence investigations show that highly luminescent and photostable core-shell particles are formed. Such core-shell particles can be easily suspended in water and would be useful for a variety of applications. However, there is a blue shift in the photolumineseence wavelength in case of core-shell particles compared to bare dye powder sample. (c) 2004 Elsevier B.V. All rights reserved.

}, keywords = {core-shell, Luminescence, Nanoparticles, photoemission, RH06G dye, tetraethylorthosilicate (TEOS)}, issn = {0022-2313}, doi = {10.1016/j.jlumin.2004.11.005}, author = {Ethiraj, Anita S. and Hebalkar, Neha and Kharrazi, Sharmin and Urban, J. and Sainkar, S. R. and Kulkarni, S. K.} } @article {42472, title = {Reaction of diaryl-1,2-diones with triphenylphosphine and diethyl azodicarboxylate leading to N, N-dicarboethoxy monohydrazones via a novel rearrangement}, journal = {Organic Letters}, volume = {7}, year = {2005}, month = {MAY}, pages = {2121{\textendash}2123}, abstract = {

A mechanistically novel reaction of diaryl-1,2-diones with diethyl azodicarboxylate and triphenylphosphine to afford N,N-dicarboethoxy monohydrazones is described. The reaction proceeds via a nitrogen to nitrogen migration of a carboethoxy group.

}, doi = {10.1021/ol050403+}, author = {Nair, Vijay and Biju, Akkattu T. and Abhilash, K. G. and Menon, Rajeev S. and Eringathodi, Suresh} } @article {42473, title = {Reaction of huisgen zwitterion with 1,2-benzoquinones and isatins: expeditious synthesis of dihydro-1,2,3-benzoxadiazoles and spirooxadiazolines}, journal = {Organic Letters}, volume = {7}, year = {2005}, month = {OCT}, pages = {5139{\textendash}5142}, type = {Article}, abstract = {

The zwitterionic intermediate generated from dialkyl azodicarboxylate and triphenylphosphine on reaction with 3-methoxy-1,2-benzoquinones afforded dihydro-1,2,3-benzoxadiazoles. N-Substituted isatins furnished spirooxadiazolines under similar conditions.

}, doi = {10.1021/ol051956n}, author = {Nair, Vijay and Biju, Akkattu T. and Vinod, A. V. and Eringathodi, Suresh} } @article { ISI:000241508000039, title = {Control of stereoselectivity in 4-tert-butylphenol hydrogenation over a carbon-supported rhodium catalyst by carbon dioxide solvent}, journal = {Chemistry Letters}, volume = {35}, number = {9}, year = {2006}, month = {SEP}, pages = {1060-1061}, publisher = {CHEMICAL SOC JAPAN}, type = {Article}, address = {1-5 KANDA-SURUGADAI CHIYODA-KU, TOKYO, 101-8307, JAPAN}, abstract = {

cis-4-tert-Butylcyclohexanol was obtained with a high cis ratio (cis/(cis + trans) = 0.9) in the hydrogenation of 4-tert-butylphenol over a carbon-supported rhodium catalyst along with hydrochloric acid in supercritical carbon dioxide solvent.

}, issn = {0366-7022}, doi = {10.1246/cl.2006.1060}, author = {Hiyoshi, Norihito and Mine, Eiichi and Rode, Chandrashekhar V. and Sato, Osamu and Ebina, Takeo and Shirai, Masayuki} } @article { ISI:000237525300035, title = {Densities and heat capacities of the ammonia plus water plus NaOH and ammonia plus water plus KOH solutions}, journal = {Journal of Chemical and Engineering Data}, volume = {51}, number = {3}, year = {2006}, month = {MAY}, pages = {1020-1025}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Ammonia + water + sodium hydroxide and ammonia + water + potassium hydroxide mixtures were chosen as potential candidates for absorption chillers driven by low-temperature heat sources. Heat capacity and density were studied between (293.15 and 353.15) K at a constant pressure of 1.8 MPa for these solutions using a heat flux Calvet-type calorimeter and a vibrating-tube densimeter, respectively. Measured data were well-correlated with temperature and composition using simple polynomial equations. The relative deviations between the experimental and calculated values in the density and heat capacity measurements were 0.20 \% and 0.49 \% for NH3 + H2O + NaOH solutions and 0.10 \% and 0.36 \% for NH3 + H2O + KOH solutions, respectively. Also, two density prediction methods were checked using the experimental data. Previously, it was necessary to measure the density of ammonia and hydroxide aqueous solutions in similar conditions. The results showed that both methods are suitable for predicting the density of these solutions.

}, issn = {0021-9568}, doi = {10.1021/je050512z}, author = {Salavera, D. and Libotean, S. and Patil, K. R. and Esteve, X. and Coronas, Alberto} } @article {42469, title = {DMAP-catalyzed reaction of beta-ketoesters and dimethyl acetylenedicarboxylate: an efficient synthesis of polysubstituted benzenes and biaryls}, journal = {Tetrahedron}, volume = {62}, year = {2006}, month = {SEP}, pages = {10136{\textendash}10140}, type = {Article}, abstract = {

A DMAP catalyzed tandem addition{\textendash}cyclization{\textendash}dehydration sequence involving dimethyl acetylenedicarboxylate and β-ketoesters leading to polysubstituted benzene/biaryl derivatives is presented.

}, doi = {10.1016/j.tet.2006.08.031}, author = {Nair, Vijay and Vidya, N. and Biju, Akkattu T. and Deepthi, Ani B. and Abhilash, K. G. and Eringathodi, Suresh} } @article { ISI:000238629400001, title = {NaIO4/KI/NaCl: a new reagent system for iodination of activated aromatics through in situ generation of iodine monochloride}, journal = {Tetrahedron Letters}, volume = {47}, number = {28}, year = {2006}, month = {JUL}, pages = {4793-4796}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A new reagent system consisting of NaIO4/KI/NaCl in aq AcOH has been found to be effective in iodinating a variety of activated aromatic substrates via in situ-generated iodine monochloride, to furnish iodoaromatics in excellent yields. This iodination procedure has been applied successfully for a cost-effective synthesis of 3,3{\textquoteright}-diaminobenzidine, a key intermediate for preparing proton conducting membranes for fuel cell applications, with high yield and a purity of 99.7\%. (c) 2006 Elsevier Ltd. All rights reserved.

}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2006.05.062}, author = {Emmanuvel, Lourdusamy and Shukla, Ravi Kant and Sudalai, Arumugam and Gurunath, Suryavanshi and Sivaram, Swaminathan} } @article { ISI:000238312300051, title = {NaIO4-mediated selective oxidation of alkylarenes and benzylic bromides/alcohols to carbonyl derivatives using water as solvent}, journal = {Journal of Organic Chemistry}, volume = {71}, number = {13}, year = {2006}, month = {JUN}, pages = {5043-5046}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A new transition-metal-free, sodium metaperiodate (NaIO4)-mediated direct oxidation of methylarenes and benzylic bromides to the corresponding aromatic carboxylic acids is described. Under the same reaction conditions, benzylic alcohols are selectively oxidized to afford the corresponding aldehydes in good yields without undergoing overoxidation. Unprecedentedly, oxidation of benzyl bromide, toluene, or benzyl alcohol with NaIO4 underwent nuclear bromination followed by oxidation to give 4-bromobenzoic acid in 60-79\% yields.

}, issn = {0022-3263}, doi = {10.1021/jo0606305}, author = {Ali Shaikh, Tanveer Mahammad and Emmanuvel, Lourdusamy and Sudalai, Arumugam} } @article { ISI:000239218800010, title = {Novel series of oligomers from 4-aminomethyl-tetrahydrofuran-2-carboxylates with 2,4-cis and 2,4-trans stereochemistry}, journal = {Tetrahedron}, volume = {62}, number = {33}, year = {2006}, month = {AUG}, pages = {7718-7725}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Two tetrahydrofuran-based y-amino acids [2,4-cis and 2,4-trans] were subjected to iterative peptide-coupling procedures to afford dimeric, tetrameric and hexameric carbopeptoids in good yield. These homooligomers were prepared for secondary structural study-to ascertain the conformational preference inherent in the monomer units. The L-xylo oligomers were protected with triethylsilyl ethers to increase the range of solvents suitable for structural investigation. Initial secondary structure data indicate the presence of hydrogen-bonded conformations in the L-ribo series. (c) 2006 Elsevier Ltd. All rights reserved.

}, keywords = {Foldamers, gamma amino acids, Peptidomimetics, sugar amino acids}, issn = {0040-4020}, doi = {10.1016/j.tet.2006.05.067}, author = {Edwards, Alison A. and Sanjayan, Gangadharar J. and Hachisu, Shuji and Tranter, George E. and Fleet, George W. J.} } @article {42467, title = {Novel synthesis of highly functionalized pyrazolines and pyrazoles by triphenylphosphine mediated reaction of dialkyl azodicarboxylate with allenic esters}, journal = {Organic Letters}, volume = {8}, year = {2006}, month = {MAY}, pages = {2213{\textendash}2216}, type = {Article}, abstract = {

Reaction of the Huisgen zwitterion, derived from triphenylphosphine and dialkyl azodicarboxylate, with allenic esters affords highly functionalized pyrazolines and pyrazoles. The crystal structure of pyrazoline derivative 7a showed extensive C-H{\textperiodcentered}{\textperiodcentered}{\textperiodcentered}O interactions. Pyrazole formation proceeds via a novel nitrogen to carbon migration of the carboalkoxy group.

}, doi = {10.1021/ol0604623}, author = {Nair, Vijay and Biju, Akkattu T. and Mohanan, Kishor and Eringathodi, Suresh} } @article { ISI:000236814800021, title = {Synthesis of 4-aminomethyl-tetrahydrofuran-2-carboxylates with 2,4-cis and 2,4-trans relationships}, journal = {Tetrahedron}, volume = {62}, number = {17}, year = {2006}, month = {APR}, pages = {4110-4119}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Templated tetrahydrofuran-based gamma-azido esters were prepared with the C-2 and C-4 functionalities in cis and trans relative configurations. This was achieved by ring contraction of the suitably protected 2-O-triflates of pentono-1,5-lactones (D-ribose and L-arabinose) with subsequent introduction of the azide via the 4-O-triflate. Access to a corresponding beta-azido ester was achieved in good yield. Little elimination product was observed by introduction of the azide via the 3-O-triflate. These azido esters are scaffolds. which may be predisposed to adopt secondary structural motifs, for example. for use as peptidomimetics; they may also be utilised for the preparation of stereodiverse compound libraries. (c) 2006 Elsevier Ltd All rights reserved.

}, keywords = {gamma amino acids, Peptidomimetics, scaffolds, sugar amino acids}, issn = {0040-4020}, doi = {10.1016/j.tet.2006.02.007}, author = {Edwards, Alison A. and Sanjayan, Gangadhar J. and Hachisu, Shuji and Soengas, Raquel and Stewart, Alistair and Tranter, George E. and Fleet, George W. J.} } @article {42465, title = {Efficient higher-order cycloaddition reactions of 8,8-dicyanoheptafulvenes with dienes}, journal = {Synthesis-Stuttgart }, year = {2007}, month = {JUN}, pages = {1833-1836}, type = {Article}, abstract = {

The cycloaddition reactions of 8,8-dicyanoheptafulvene with electron-rich dienes afforded the higher order cycloaddition products in excellent yields. With cyclic dienes as well as dimeth-oxybutadiene the [8+2] adducts were obtained exclusively. With methyl- and dimethylbutadienes the [6+4] adducts were the only products isolated.

}, keywords = {cycloadditions - bicyclic compounds - polycycles - di-cyanoheptafulvene - tetrahydroazulenes}, doi = {10.1055/s-2007-983711}, author = {Nair, Vijay and Gopalakrishnan Abhilash, K. and Biju, Akkattu T. and Eringathodi, Suresh} } @article {42684, title = {Ferromagnetic resonance in nanomagnetic metal core and noble metal shell systems}, journal = {Journal of Nanoscience and Nanotechnology}, volume = {9}, year = {2007}, month = {SEP}, pages = {3134-3139}, type = {Article}, abstract = {

The change in the line widths in the ferromagnetic resonance (FMR) spectra of Co and Ni nanoparticles upon shell formation with noble metals like gold or silver are described. The NicoreAgshell, CocoreAgshell, and CocoreAushell nanoparticles were prepared by a simple transmetallation reaction between the Co and Ni nanoparticles and the Ag+ or AuCl-4 ions. It is revealed that the FMR line width decreases upon Ag shell formation whereas it increases upon core{\textendash}shell composite formation with Au. Several probable explanations such as the differences in size distributions before and after the reaction or the changes occurring in shape anisotropy of the particles due to the shell formation or the different extents of electronic interaction between the core and shell materials have been offered for this observation.

}, keywords = {Fmr Study; Line Width Comparison; Magnetic Core-Noble Metal Shell Nanoparticles}, doi = {10.1166/jnn.2007.664}, author = {Bala, Tanushree and Enoki, Toshiaki and Bhagavatula L. V. Prasad} } @article { ISI:000249567000022, title = {Highly photostable dye entrapped core-shell particles}, journal = {Materials Letters}, volume = {61}, number = {25}, year = {2007}, month = {OCT}, pages = {4738-4742}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Organic dye namely Coumarin 7 has been entrapped in silica particles using a single silica precursor viz. tetraethylorthosilicate. Both bare Coumarin 7 dye and dye incorporated core-shell particles were studied. Investigations of these core-shell composites were carried out using different characterization techniques such as energy dispersive X-ray analysis, X-ray photoelectron spectroscopy and transmission electron microscopy. It has been shown that the photostability of dye molecules is improved along with an increase in photoluminescence. (c) 2007 Elsevier B.V. All rights reserved.

}, keywords = {core-shell, coumarin 7 dye, Luminescence, photostability, tetraethylorthosilicate}, issn = {0167-577X}, doi = {10.1016/j.matlet.2007.03.030}, author = {Ethiraj, Anita S. and Kharrazi, Sharmin and Hebalkar, Neha and Urban, J. and Sainkar, S. R. and Kulkarni, S. K.} } @article { ISI:000248145900007, title = {MgBr2-mediated ionic Diels-Alder reaction of acetals of alpha,beta-unsaturated aldehydes and ketones with 1,3-dienes}, journal = {Synthetic Communications}, volume = {37}, number = {14}, year = {2007}, month = {JUL}, pages = {2337-2343}, publisher = {TAYLOR \& FRANCIS INC}, type = {Article}, address = {325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA}, abstract = {

A facile, mild, and efficient methodology for the ionic Diels-Alder reaction of acetals of alpha,beta-unsaturated ketones and aldehydes as dienophiles with various 1,3- dienes employing MgBr2 as the Lewis acid catalyst to furnish corresponding Diels-Alder adducts at ambient temperature is described.

}, keywords = {acetals, Catalysts, Diels-Alder reactions, dienes}, issn = {0039-7911}, doi = {10.1080/00397910701410814}, author = {Chavan, Subhash P. and Ethiraj, Krishna S. and Dantale, Shubhada W.} } @article { ISI:000249893900002, title = {NaIO4/LiBr-Mediated direct conversion of benzylic alcohols and aromatic aldehydes to aromatic esters}, journal = {Synthetic Communications}, volume = {37}, number = {16}, year = {2007}, month = {AUG}, pages = {2641-2646}, publisher = {TAYLOR \& FRANCIS INC}, type = {Article}, address = {325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA}, abstract = {

Aromatic aldehydes or benzylic alcohols are directly converted to the corresponding aromatic esters in high yields on treatment with methanol or ethanol mediated by sodium metaperiodate (NaIO4)/LiBr in an acidic medium.

}, keywords = {aromatic ester, benazaldehyde, Benzyl alcohol, Lithium bromide, Sodium metaperiodate}, issn = {0039-7911}, doi = {10.1080/00397910701465032}, author = {Shaikh, Tanveer Mohammad Ali and Emmanuvel, Lourdusamy and Sudalai, Arumugam} } @article {42463, title = {Novel reaction of the {\textquotedblleft}huisgen zwitterion{\textquotedblright} with chalcones and dienones: an efficient strategy for the synthesis of pyrazoline and pyrazolopyridazine derivatives}, journal = {Angewandte Chemie-International Edition}, volume = {46}, year = {2007}, month = {MAR}, pages = {2070{\textendash}2073}, type = {Article}, abstract = {

Two unexpected transformations: The reaction of the Huisgen zwitterion derived from triphenylphosphane and diisopropyl azodicarboxylate (DIAD) with chalcones affords functionalized pyrazolines. In contrast, the reaction with dienones affords pyrazolopyridazines, presumably by Diels{\textendash}Alder reaction of the initially formed pyrazoline with excess DIAD (see scheme).

}, keywords = {chalcones; nitrogen heterocycles; pyrazolines; synthetic methods; zwitterions}, doi = {10.1002/anie.200604025}, author = {Nair, Vijay and Biju, Akkattu T. and Mathew, Smitha C. and Eringathodi, Suresh} } @article { ISI:000251574400013, title = {Phosphine ligand and base-free, Pd-catalyzed oxidative cross-coupling reaction of arylboronic acids with arylmercuric acetates}, journal = {Arkivoc}, number = {14}, year = {2007}, month = {JAN}, pages = {126-133}, publisher = {ARKAT USA INC}, type = {Article}, address = {C/O ALAN R KATRITZKY, UNIV FLORIDA, DEPT CHEMISTRY, PO BOX 117200, GAINESVILLE, FL 32611 USA}, abstract = {

Arylmercuric acetates have been found to undergo Suzuki type cross coupling reactions with arylboronic acids catalyzed by palladium salts in non-polar solvents under ambient conditions to give biaryl derivatives in high yields. The reaction is mild and does not require any organic or inorganic base nor a phosphine ligand.

}, keywords = {Arylboronic acid, arylmercuric acetate, palladium salts, Suzuki coupling}, issn = {1424-6376}, author = {Emmanuvel, Lourdusamy and Sudalai, Arumugam} } @article {42466, title = {Reaction of tpp-azodicarboxylate zwitterions and aldehydes: unprecedented synthesis of acyl carbamates}, journal = {Tetrahedron Letters}, volume = {48}, year = {2007}, month = {OCT}, pages = {9018{\textendash}9020}, type = {Article}, abstract = {

An efficient synthesis of acyl carbamates from aryl aldehydes by the reaction of triphenylphosphine and dialkyl azoesters is described.

}, doi = {10.1016/j.tetlet.2007.10.092}, author = {Nair, Vijay and Mathew, Smitha C. and Biju, Akkattu T. and Eringathodi, Suresh} } @article { ISI:000256232900024, title = {Bacteria-mediated precursor-dependent biosynthesis of superparamagnetic iron oxide and iron sulfide nanoparticles}, journal = {Langmuir}, volume = {24}, number = {11}, year = {2008}, month = {JUN}, pages = {5787-5794}, publisher = {AMER CHEMICAL SOC}, type = {Article}, chapter = { }, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The bacterium Actinobacter sp. has been shown to be capable of extracellularly synthesizing iron based magnetic nanoparticles, namely maghemite (gamma-Fe2O3) and greigite (Fe3S4) Under ambient conditions depending on the nature of precursors used. More precisely, the bacterium synthesized maghemite when reacted with ferric chloride and iron sulfide when exposed to the aqueous solution of ferric chloride-ferrous sulfate. Challenging the bacterium with different metal ions resulted in induction of different proteins, which bring about the specific biochemical transformations in each case leading to the observed products. Maghemite and iron sulfide nanoparticles show superparamagnetic characteristics as expected. Compared to the earlier reports of magnetite and greigite synthesis by magnetotactic bacteria and iron reducing bacteria, which take place strictly under anaerobic conditions, the present procedure offers significant advancement since the reaction occurs under aerobic condition. Moreover, reaction end products can be tuned by the choice of precursors used.

}, issn = {0743-7463}, doi = {10.1021/la704019p}, author = {Bharde, Atul A. and Parikh, Rasesh Y. and Baidakova, Marina and Jouen, Samuel and Hannoyer, Beatrice and Enoki, Toshiaki and Bhagavatula L. V. Prasad and Shouche, Yogesh S. and Ogale, Satishchandra B. and Sastry, Murali} } @article {42610, title = {Erosion of a granular bed driven by laminar fluid flow}, journal = {Journal of Fluid Mechanics}, volume = {605}, year = {2008}, month = {JUN}, pages = {47-58}, type = {Article}, abstract = {

Motivated by examples of erosive incision of channels in sand, we investigate the motion of individual grains in a granular bed driven by a laminar fluid to give us new insights into the relationship between hydrodynamic stress and surface granular flow. A closed cell of rectangular cross-section is partially filled with glass beads and a constant fluid flux Q flows through the cell. The refractive indices of the fluid and the glass beads are matched and the cell is illuminated with a laser sheet, allowing us to image individual beads. The bed erodes to a rest height hr which depends on Q. The Shields threshold criterion assumes that the non-dimensional ratio θ of the viscous stress on the bed to the hydrostatic pressure difference across a grain is sufficient to predict the granular flux. Furthermore, the Shields criterion states that the granular flux is non-zero only for θ \> θc. We find that the Shields criterion describes the observed relationship hr ∝ Q1/2 when the bed height is offset by approximately half a grain diameter. Introducing this offset in the estimation of θ yields a collapse of the measured Einstein number q* to a power-law function of θ - θc with exponent 1.75 {\textpm} 0.25. The dynamics of the bed height relaxation are described well by the power-law relationship between the granular flux and the bed stress.

}, doi = {10.1017/S0022112008001389}, author = {Lobkovsky Alexander E. and Orpe, Ashish V. and Molloy, Ryan and Kudrolli, Arshad and Rothman, D. H.} } @article { ISI:000253620600025, title = {Facile air-oxidation of N-homopiperonyl-5,6-dimethoxyhomophthalimide: simple and efficient access to nuevamine}, journal = {Tetrahedron}, volume = {64}, number = {8}, year = {2008}, month = {FEB}, pages = {1786-1791}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A facile six-step synthesis of naturally occurring (+/-)-nuevamine with 55\% overall yield has been described, starting from methyl 2-(6-formyl-2,3-dimethoxyphenyl)acetate via the quantitative benzylic air-oxidation of the corresponding N-homopiperonyl-5,6-dimethoxy-homophthalimide to N-homopiperonyl-5,6-dimethoxyisoquinoline-1,3,4-trione as the key reaction, followed by base catalyzed regioselective alcoholysis of the trione with ring contraction, acid catalyzed dehydrative ring closure of the formed lactamol and decarboxylation pathway. (C) 2007 Elsevier Ltd. All rights reserved.

}, issn = {0040-4020}, doi = {10.1016/j.tet.2007.11.104}, author = {Wakchaure, Prasad B. and Easwar, Srinivasan and Puranik, Vedavati G. and N. P. Argade} } @article { ISI:000260640600003, title = {Intrinsic viscosity of aqueous solutions of carboxymethyl guar in the presence and in the absence of salt}, journal = {Macromolecular Chemistry and Physics}, volume = {209}, number = {20}, year = {2008}, month = {OCT}, pages = {2087-2093}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY}, abstract = {

Intrinsic viscosities were determined for solutions of CMG in pure water and 0.9 wt.-\% aqueous NaCl. To avoid the 0/0-type extrapolation typical for Huggins plots, a new procedure was used. For CMG and pure water, this requires only two adjustable parameters: the specific hydrodynamic volume of the polymer in the limit of infinite dilution and a hydrodynamic interaction parameter. The intrinsic viscosity of CMG (no salt) at room temperature is 6 050 mL . g(-1); approximately half as large as that of Na-PSS of comparable molar mass. The ratio of the intrinsic viscosities with and without salt is approximate to 7 for CMG, as compared to \>100 for Na-PSS. The reasons 1:5 5 for the different behaviors of the two types of polyelectrolytes are being discussed.

}, keywords = {Biopolymers, Carboxymethyl guar, intrinsic viscosity, polyelectrolyte, salt-free solutions}, issn = {1022-1352}, doi = {10.1002/macp.200800238}, author = {Badiger, Manohar V. and Gupta, Nivika R. and Eckelt, John and Wolf, Bernhard A.} } @article { ISI:000256601200022, title = {Molecular genetic mapping of quantitative trait loci associated with loaf volume in hexaploid wheat (Triticum aestivum)}, journal = {Journal of Cereal Science}, volume = {47}, number = {3}, year = {2008}, month = {MAY}, pages = {587-598}, publisher = {ACADEMIC PRESS LTD ELSEVIER SCIENCE LTD}, type = {Article}, address = {24-28 OVAL RD, LONDON NW1 7DX, ENGLAND}, abstract = {

Major efforts in wheat research are being made to improve the yield and quality of wheat. Loaf volume (Lv) is the main quality parameter deciding the bread making potential of wheat. To genetically dissect quantitative trait loci (QTLs) for Lv, a Recombinant Inbred Line (RIL) population (F-8) was developed from a cross between two Indian wheat varieties {\textquoteleft}{\textquoteleft}H 1977{\textquoteright}{\textquoteright} and {\textquoteleft}{\textquoteleft}HD 2329{\textquoteright}{\textquoteright}. A total of 914 SSR and 100 ISSR primers were used for molecular analysis and the genetic map comprising 19 chromosomes was constructed with 202 SSR markers and 2 HMW glutenin subunit loci: Glu-B1 and Glu-B1. The phenotypic data were collected from six environments including three different agro-climatic zones for 2 consecutive years. Dissection of Lv through AMMI model revealed significant G x E variance for the trait. QTL analysis was performed using composite interval mapping. A total of 30 QTLs for Lv were detected and significant QTLs were identified on 6B and 6D chromosomes; 1B, 1D, 2A, 3A, 513 and 5D also contributed genetically to Lv. Association between 6B and 6D QTLs and variable expression of gliadins on group 6 chromosomes were discussed. QTLs detected in this study were compared with other QTL analysis in wheat. (C) 2007 Elsevier Ltd. All rights reserved.

}, keywords = {breadmaking, loaf volume, QTL, SSR, wheat quality}, issn = {0733-5210}, doi = {10.1016/j.jcs.2007.07.003}, author = {Elangovan, M. and Rai, R. and Dholakia, Bhushan B. and Lagu, Meena D. and Tiwari, R. and Gupta, R. K. and Rao, V. S. and Roeder, M. S. and Gupta, V. S.} } @article {42460, title = {Reaction of huisgen zwitterion with diaryl ketones leading to the facile synthesis of mono- and bis(alkoxycarbonyl)hydrazones}, journal = {Synthesis-Stuttgart}, year = {2008}, month = {MAR}, pages = {1078-1084}, abstract = {

The Huisgen zwitterion, generated from triphenylphosphine and dialkyl azodicarboxylates, afforded upon reaction with diaryl ketones both mono- and bis(alkoxycarbonyl)hydrazones, depending on the reaction conditions.

}, doi = {10.1055/s-2008-1032125}, author = {Nair, Vijay and Mathew, Smitha C. and Biju, Akkattu T. and Eringathodi, Suresh} } @article { ISI:000259537800008, title = {Short enantioselective synthesis of (+)-L-733,060 via Shi epoxidation of a homoallylic carboxylate}, journal = {Tetrahedron Letters}, volume = {49}, number = {40}, year = {2008}, month = {SEP}, pages = {5736-5738}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A short and efficient enantioselective synthesis of (+)-L-733,060 in 92\% ee via Shi epoxidation of a homoallylic carboxylate is described. Johnson-Claisen rearrangement was employed to obtain the required carbon backbone, whilst intramolecular reductive O-to-N-ring expansion of a delta-azidolactone was used in the construction of the piperidine moiety. (C) 2008 Elsevier Ltd. All rights reserved.

}, keywords = {1, 2-aminoalcohols, 3, 3-sigmatropic rearrangement, asymmetric epoxidation, Lactone}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2008.07.086}, author = {Emmanuvel, Lourdusamy and Sudalai, Arumugam} } @article { ISI:000264650100005, title = {Concise enantioselective synthesis of (+)-febrifugine}, journal = {Tetrahedron-Asymmetry}, volume = {20}, number = {1}, year = {2009}, month = {JAN}, pages = {84-88}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A short enantioselective synthesis of (+)-febrifugine, a potent antimalarial alkaloid, has been described based on the regioselective asymmetric dihydroxylation of a 1,4-dienic ester as the key step. The strategy also involves chemoselective [3,3]-sigmatropic rearrangement of 1,5-hexadiene-3-ol and intramolecular lactamization of azidolactone for the construction of piperidine core. (C) 2008 Elsevier Ltd. All rights reserved.

}, issn = {0957-4166}, doi = {10.1016/j.tetasy.2008.11.024}, author = {Emmanuvel, Lourdusamy and Kamble, Dayanand A. and Sudalai, Arumugam} } @article { ISI:000269926200012, title = {Intermediate hamiltonian hilbert space coupled cluster method: theory and pilot application}, journal = {International Journal of Quantum Chemistry}, volume = {109}, number = {13}, year = {2009}, month = {NOV}, pages = {2909-2915}, publisher = {JOHN WILEY \& SONS INC}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

The intermediate Hamiltonian state universal (Hilbert-space) coupled-cluster method is presented, using a formalism similar to that developed for the valence universal (Fock-space) approach. The method is expected to be applicable to many states not accessible by traditional multiroot multireference all-order size-extensive approaches. A pilot application to excited states of atomic beryllium shows good convergence and agreement with experiment and full CI values. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2909-2915, 2009

}, keywords = {coupled cluster, Hilbert space, intermediate Hamiltonian}, issn = {0020-7608}, doi = {10.1002/qua.22155}, author = {Eliav, Ephraim and Borschevsky, Anastasia and Shamasundar, K. R. and Pal, Sourav and Kaldor, Uzi} } @article {42455, title = {Reactions of morita-baylis-hillman acetates with huisgen zwitterions: a novel strategy for the synthesis of ?-amino acid derivatives}, journal = {Synthesis}, year = {2009}, month = {APR}, pages = {1829{\textendash}1833}, abstract = {

The reaction of Huisgen Zwitterion with Morita{\textendash}Baylis{\textendash} Hillman acetates afforded b-amino acid derivatives.

}, keywords = {b-amino acid, Huisgen zwitterion, Morita{\textendash}Baylis{\textendash}Hillman acetate}, doi = {10.1055/s-0028-1088063}, author = {Jose, Anu and Paul, Rony Rajan and Mohan, Resmi and Mathew, Smitha C. and Biju, Akkattu T. and Eringathodi, Suresh and Nair, Vijay} } @article { ISI:000266382800011, title = {Synthesis of the reported protoberberine gusanlung D}, journal = {Synthesis-Stuttgart}, number = {10}, year = {2009}, month = {MAY}, pages = {1667-1672}, publisher = {GEORG THIEME VERLAG KG}, address = {RUDIGERSTR 14, D-70469 STUTTGART, GERMANY}, abstract = {

Starting from homopiperonylamine or phenethylamine with homophthalic anhydride or 3,4-methylenedioxyhomophthalic acid, respectively, facile syntheses of the reported structures of (+/-)-gusanlung D and (+/-)-isogusanlung d were accomplished via regioselective reductive dehydration of the corresponding homophthalimides followed by an intramolecular acid-catalyzed or radical cyclization pathway. Starting from the corresponding suitably ortho-halogenated homophthalimides, the syntheses of dehydrogusanlung and dehydroisogusanhing D were completed via regioselective reductive dehydration followed by an intramolecular Heck coupling reaction as the key steps. The analytical and spectral data obtained for all four synthetic compounds differed from the reported data for natural gusanling D, and therefore the structural assignment of the natural product needs to be revised.

}, keywords = {gusanlung D, Heck reaction, homophthalic anhydride, homopiperonyl amine, reductive dehydration}, issn = {0039-7881}, doi = {10.1055/s-0028-1088050}, author = {Wakchaure, Prasad B. and Easwar, Srinivasan and N. P. Argade} } @article { ISI:000275708600041, title = {Carbon dissolution and segregation in Pd(110)}, journal = {Journal of Physical Chemistry C}, volume = {114}, number = {11}, year = {2010}, month = {MAR}, pages = {5060-5067}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The bulk-surface diffusion of carbon in Pd(110) has been investigated using Molecular beams to examine the clean-off of carbon with gas-phase oxygen. The dominant product of the reaction above 600 K is CO CO, is only produced at much lower temperatures where the lifetime of adsorbed CO is significant. The segregation from the bulk Only Occurs at a measurable rate at \>750 K, while loss of carbon into the bulk call occur at much lower temperatures. The reaction of carbon at high temperatures shows two regimes: (i) a non steady-state evolution of CO due to the clean-off of surface carbon already present on the surface, followed by (ii) a near steady-state reaction due to the continuous diffusion of carbon to the surface.

}, issn = {1932-7447}, doi = {10.1021/jp9108046}, author = {Bowker, Michael and Counsell, Jonathan and El-Abiary, Kareem and Gilbert, Lee and Morgan, Chris and Nagarajan, Sankaranarayanan and Gopinath, Chinnakonda S.} } @article { ISI:000284052600021, title = {Covalently immobilized triphenylphosphine rhodium complex: synthesis, characterization, and application in catalytic olefin hydrogenation}, journal = {Chemcatchem}, volume = {2}, number = {11}, year = {2010}, month = {NOV}, pages = {1477-1482}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

A trimethoxysilane functionalized triphenylphosphine was coordinated to rhodium(I) and the resulting rhodium complex was covalently bound to a mesoporous SBA-15 support. The catalytic activity of this hybrid material was studied for the hydrogenation of 2-cyclohexen-1-one and compared with the corresponding homogeneous catalyst. According to the (31)P-MAS NMR data, the catalytically active species was stable against oxidation; no structural change could be detected after exposing it to air for more than two months. Transmission electron microscopy (TEM) measurements on the used catalyst confirmed that the rhodium species was also stable against reduction to the metal because the formation of rhodium nanoparticles during the catalysis could be excluded. The kinetic curves of the recycled system confirmed that this hybrid catalyst shows excellent activity, selectivity, stability, and reusability, and is truly heterogeneous in the hydrogenation reaction.

}, keywords = {alkenes, heterogeneous catalysis, Hydrogenation, mesoporous materials, Rhodium}, issn = {1867-3880}, doi = {10.1002/cctc.201000133}, author = {Wang, Lei and Jia, Mingjun and Shylesh, Sankaranarayanapillai and Philippi, Thomas and Seifert, Andreas and Ernst, Stefan and Singh, Anand Pal and Thiel, Werner R.} } @article { ISI:000276270100009, title = {Differential accumulation of gliadin proteins in wheat grain of RILs grown at two different agroclimatic conditions and their effect on loaf volume}, journal = {Australian Journal of Crop Science}, volume = {4}, number = {1}, year = {2010}, month = {JAN}, pages = {63-67}, publisher = {SOUTHERN CROSS PUBL}, address = {8 91-93 MCKENZIE ST, LISMORE, NSW 2480, AUSTRALIA}, abstract = {

The end use of wheat depends on the quality and quantity of protein accumulated in the grain during the grain filling stage. Gliadin families of proteins are proved to affect the bread making quality (BMQ) by affecting the rheology and functionality of dough. The gliadin accumulation was analysed using Indian genotypes grown in two diverse agro climatic zones. About 16 RILs along with their parents HI977 and HD2329 revealed significant difference in accumulation of all gliadin fractions. High accumulation of alpha and beta gliadin with low level of gamma gliadin was observed for Kota as compared to Pune location. However, this significant difference in gliadin accumulation due to environment, did not affect the loaf volume performance of the RILs at statistically significant level.

}, keywords = {loaf volume (Lv), RP-HPLC, Wheat protein}, issn = {1835-2693}, author = {Elangovan, M. and Dholakia, Bhushan B. and Gaikwad, S. M. and Gupta, V. S.} } @article {42746, title = {Highly stable adamantyl-substituted pincer-ligated iridium catalyst for alkane dehydrogenation}, journal = {Organometallics}, volume = {29}, year = {2010}, month = {MAY}, pages = {2702{\textendash}2709}, abstract = {

The adamantyl-substituted pincer-ligand precursor AdPCP-H [(AdPCP = κ3-C6H3-2,6-(CH2PAd2)2); Ad = 1-adamantyl] has been synthesized by the reaction of 1,3-dibromoxylene with di-1-adamantylphosphine in the presence of triethylamine. Treatment of AdPCP-H with [Ir(COD)Cl]2 (COD = 1,5-cyclooctadiene) affords the pincer-ligated complex (AdPCP)IrHCl, which was crystallographically characterized. Dehydrohalogenation of (AdPCP)IrHCl either with LiBEt3H or with KOtBu, under hydrogen atmosphere, yields the hydrides (AdPCP)IrH2 and (AdPCP)IrH4. (AdPCP)IrH2 catalyzes dehydrogenation of alkanes with a level of activity comparable to that of the previously reported (tBuPCP)IrH2, while it is thermally much more robust than the tBuPCP analogue, as well as iPrPCP or tBuPOCOP pincer complexes.

}, doi = {10.1021/om100145q}, author = {Punji, Benudhar and Emge, Thomas J. and Goldman, Alan S.} } @article {42725, title = {Structural diversity in manganese, iron and cobalt complexes of the ditopic 1,2- bis(2,2{\textquoteright}-bipyridyl-6-yl)ethyne ligand and observation of epoxidation and catalase activity of manganese compounds}, journal = {Royal Society of Chemistry}, volume = {39}, year = {2010}, month = {JUN}, pages = {7266-7275}, abstract = {

A ditopic 1,2-bis(2,2'-bipyridyl-6-yl)ethyne ligand, L, has been synthesized for the first time by consecutive Suzuki and Sonogashira coupling reactions either in a one- or two-step synthesis. Coordination of L with some first-row transition metals, Fe, Mn and Co showed a very rich structural diversity that can be obtained with this ligand. Reaction of L with MnII(OAc)2 yielded a dimanganese(II) complex, [Mn2L(μ-OAc)3]PF6, (1) where the two somewhat inequivalent trigonal-bipyramidal Mn atoms separated by 3.381 {\r A} are bridged by L and three acetate moieties. A similar reaction of L with MnIII(OAc)3 yielded a very different dimanganese complex [Mn2L'(OH)(OAc)2(DMF)2]PF6{\textperiodcentered}DMF (2) where L' is a E-1,2-bis(2,2'-bipyridyl-6-yl)ethene fragment that was formed in situ. The L' ligand bridges between the two Mn centers, despite its trans configuration, which leads to a very strained ethene bridging moiety. The Mn atoms are also bridged by two acetate ligands and a hydroxy group that bridges between the Mn atoms and the ethene fragment; DMF completes the octahedral coordination around each Mn atom which are separated by 3.351 {\r A}. A comproportionation reaction of L with MnII(OAc)2 and n-Bu4NMnO4 yielded a tetramanganese compound, [Mn4(μ3-O)2(OAc)4(H2O)2L2](PF6)2{\textperiodcentered}2CH3CN (3). Compound 3 has a dimer of dimers structure of the tetranuclear Mn core that consists of binuclear [Mn2O(OAc)2L]+ fragment and a PF6 anion. BVS calculations indicate that 3 is a mixed-valent 2MnII plus 2MnIII compound where two [MnII2O(OAc)2L]+ fragments are held together by MnIII{\textendash}O inter-fragment linkers which have a distorted octahedral geometry. The Mn atoms in the [Mn2O(OAc)2L]+ fragments have a capped square-pyramid configuration where an aqua ligand is capped on one of the faces. Although the aqua ligand is well within a bonding distance to a carbon atom of the proximal ethyne bridge, there does not appear to be an oxygen{\textendash}carbon bond formation, rather the ligand is constrained in this position, as deduced by the observation that the bond lengths and angles of the ligand are essentially the same as those for the free ligand, L. Reaction of L with perchlorate or triflate salts of Fe(II), Mn(II) and Co(II) in dry acetonitrile yielded binuclear triple helicate structures (2[thin space (1/6-em)]:[thin space (1/6-em)]3 metal to L ratios) [Fe2L3](CF3SO3)4{\textperiodcentered}CH3CN (4), [Mn2L3](ClO4)4{\textperiodcentered}1.7CH3CN{\textperiodcentered}1.65EtOEt (5) and [Co2L3](ClO4)4{\textperiodcentered}2CH3CN{\textperiodcentered}2EtOEt (6) where each M(II) center with a slightly distorted octahedral geometry is bridged by three of the ditopic ligands. The M{\textendash}M distances varied; 5.961 {\r A} (Mn), 6.233 {\r A} (Co) 6.331 {\r A} (Fe). Reaction of L with Co(ClO4)2{\textperiodcentered}6H2O in wet acetonitrile yielded a dicobalto(III) compound, [Co2L'3(O)2](ClO4)2{\textperiodcentered}H2O (7), with two types of L' fragments; one bridging between the two Co centers and two non-bridging ligands, each bonded to a Co atom via one bipyridyl group where the other is non-bonding. The octahedral coordination sphere around each Co atom is completed by the formation of a cobalt{\textendash}carbon bond from the two carbon atoms of the ethene moiety of the bridging ligand and by a hydroxy moiety that is also bonded to the ethene group of the non-bridging ligand. Reaction of L with Co(ClO4)2{\textperiodcentered}6H2O in dry acetonitrile in the presence of Et3N yielded the tetracobalto(II) complex {[Co2L4(OH)4](ClO4)4}2 (8) with a unique twisted square configuration of cobalt ions with Co{\textendash}Co distances of 3.938 to 4.131 {\r A}. In addition to the L bridging ligand the Co atoms are linked by hydroxy moieties. Some preliminary catalytic studies showed that the Mn compounds 1 and 2 were active (high yield within 3 min) for alkene epoxidation with peracetic acid and hydrogen peroxide dismutation (catalase activity).

}, doi = {10.1039/B925129D}, author = {Madhu, Vedichi and Ekambaram, Balaraman and Shimon, Linda J. W. and Diskin, Yael and Leitus, Gregory and Neumann, Ronny} } @article { ISI:000289455200019, title = {Biomimetic total syntheses of flinderoles B and C}, journal = {Journal of the American Chemical Society}, volume = {133}, number = {9}, year = {2011}, month = {MAR}, pages = {2864-2867}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A simple and efficient biomimetic synthesis of pyrrolo[1,2-a]indoles using a highly stereo- and regioselective [3 + 2] reaction cascade was developed and then further applied in the first total synthesis of flinderoles B and C, which proceeded in 17.2\% yield over the longest linear sequence of 11 steps.

}, issn = {0002-7863}, doi = {10.1021/ja1116974}, author = {Dethe, Dattatraya H. and Erande, Rohan D. and Ranjan, Alok} } @article { ISI:000296527900089, title = {Ceria-zirconia mixed oxides as thermal resistant catalysts for the decomposition of nitrous oxide at high temperature}, journal = {Catalysis Today}, volume = {176}, number = {1}, year = {2011}, note = {2nd International Symposium on Air Pollution Abatement Catalysis (APAC), Cracow, POLAND, SEP 08-11, 2011}, month = {NOV}, pages = {453-457}, publisher = {French GDFSUEZ Co}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

This present study deals with the development of thermally stable catalysts for the decomposition of nitrous oxide. There is actually a growing interest to minimise the emissions of nitrous oxide (N(2)O) as side-product from nitric acid plants due to a global warming potential of approximately 300 times higher than that of CO(2). Different strategies have already been implemented at industrial scale but they are still suffering from significant drawbacks essentially associated to a poor selectivity and sometimes a short lifetime in particular when the catalytic process is inserted downstream the ammonia burner. In those critical conditions, with high residual temperature of similar to 900 degrees C, significant surface and bulk reconstructions take place and then lead to drastic losses of specific surface area and related catalytic performances in the decomposition of N(2)O to N(2). Previous investigations performed in our laboratory revealed the potentiality of zirconia particularly after yttria incorporation [Appl. Catal. B 62 (2005) 236]. Novel developments of more stable ceria-zirconia based catalysts are reported in this study. Further stabilisation and enhancement in activity have been discussed on the basis of oxygen mobility related to structural properties. (C) 2010 Elsevier B.V. All rights reserved.

}, keywords = {Ceria-zirconia based catalysts, Greenhouse gas, N(2)O catalytic decomposition, Nitric acid plant, Nitrous oxide}, issn = {0920-5861}, doi = {10.1016/j.cattod.2010.10.068}, author = {Esteves, P. and Wu, Y. and Dujardin, Christophe and Dongare, Mohan K. and Granger, P.} } @article { ISI:000293693200004, title = {Hydrogen bond directed honeycomb-like porous network structure of tris (bipyridyl-glycoluril)cobalt(III) chloride}, journal = {Crystengcomm}, volume = {13}, number = {17}, year = {2011}, month = {JUL}, pages = {5289-5291}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The [Co(bpg)3]Cl-3 complex (1), where bpg = 4b, 5, 7, 7a-tetrahydro4b,7a-epiminomethan-oimino-6H-imidazo [4,5-f][1,10]-phenanthroline-6,13-dione has been synthesized and characterized by various spectroscopic techniques and single crystal X-ray diffraction. The combination of bipyridyl-glycoluril (bpg) ligands and cobalt ion self-organise to form a honeycomb-like porous network structure resulting in the formation of zeolite like channels which adsorb gases, is described.

}, issn = {1466-8033}, doi = {10.1039/c1ce05376k}, author = {Kawade, Vitthal A. and Kumbhar, Avinash S. and Erxleben, Andrea and Pachfule, Pradip and Banerjee, Rahul} } @article { ISI:000295236700066, title = {Microencapsulation enhances the anti-ulcerogenic properties of entada africana leaf extract}, journal = {Journal of Ethnopharmacology}, volume = {137}, number = {1}, year = {2011}, month = {SEP}, pages = {553-561}, publisher = {ELSEVIER IRELAND LTD}, address = {ELSEVIER HOUSE, BROOKVALE PLAZA, EAST PARK SHANNON, CO, CLARE, 00000, IRELAND}, abstract = {

Ethnopharmacological relevance: The antiulcer potentials of most plants still remain largely unexplored, despite their prospects evidenced by their use as ethnomedicine. Entada africana (Mimosaceae) has been widely used in Africa for the treatment of skin infections, wounds, tonic for stomach troubles and against diphtheria-like throat complaints. The aim of the present study was to evaluate the anti-ulcer properties of Entada africana (EA) ethanol leaf extract and to obtain a novel multiparticulate pharmaceutical formulation (ACE) with it. Materials and methods: Ethanol or Indomethacin was administered to rats after oral administration of EA (200, 400 and 800 mg extract/kg b.w), ACE (400 and 800 mg/kg bw), cimetidine (100 mg/kg bw), misoprostol (40 mu g/kg bw) or distilled water/saline (vehicle). Anti ulcer property was evaluated by examining and scoring stomach lesions. Results: The extract exhibited significant (P \< 0.01) cytoprotective effect against ethanol and indomethacin induced gastro ulceration. The microcapsules showed enhanced cytoprotective effect against ethanol and indomethacin induced gastro ulceration. Histopathologically, the effects of EA and ACE on mucus epithelia were mild with reduced neutrophil, eosinophil and lymphocytic infiltration in stomach tissues of rats ulcerated with ethanol. Conclusions: Our current findings show that EA and its multiparticulate formulation may be a useful preparation in peptic ulcer disease. (C) 2011 Elsevier Ireland Ltd. All rights reserved.

}, keywords = {Alginate, Antiulcer, Calcium chloride, Entada africana, Microcapsules}, issn = {0378-8741}, doi = {10.1016/j.jep.2011.06.012}, author = {Obidike, I. C. and Emeje, M. O.} } @conference {43382, title = {Molecular dynamics simulations of ch4 clathrate hydrate dissociation adjacent to hydrated silica surfaces}, booktitle = {7th International Conference on Gas Hydrates}, year = {2011}, month = {JUL}, abstract = {

We use molecular dynamics simulations to study the decomposition of structure I CH4 clathrate hydrate exposed to water. Simulations are performed for a hydrate + water system and two related cases with the hydrate adjacent to hydrate silica layers. The simulations are in the NVE adiabatic ensemble paying careful attention to the non-isothermal nature of the hydrate dissociation process. The effects of mass and energy transfer on the hydrate dissociation rate are studied. The effect of the silica surface on the dissociation rate and mechanism are studied. It is observed that the hydrate layer decomposes more quickly in simulations where it is in contact with silica. The implications on decomposition of the hydrate in hydrate reservoirs adjacent to sand sediments are discussed.

}, author = {Bagherzadeh, A. and Englezos, Peter and Alavi, S. and Kumar, Rajnish and Ripmeester, John A.} } @article { ISI:000288386600095, title = {Probing the furanose conformation in the 2 {\textquoteleft}-5 {\textquoteleft} strand of isoDNA:RNA duplexes by freezing the nucleoside conformations}, journal = {Chemical Communications}, volume = {47}, number = {13}, year = {2011}, month = {FEB}, pages = {4007-4009}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Sugar conformations in the isoDNA strand of isoDNA : RNA duplexes are preferred S-type locked/frozen in contrast to N-type locked conformations preferred in DNA: RNA duplexes.

}, issn = {1359-7345}, doi = {10.1039/c0cc05402j}, author = {Erande, Namrata D. and Gunjal, Anita D. and Fernandes, Moneesha and Kumar, Vaijayanti A.} } @article { ISI:000304106900015, title = {Electrostatic grafting of a triphenylphosphine sulfonate on SBA-15: application in palladium catalyzed hydrogenation}, journal = {Catalysis Science \& Technology}, volume = {2}, number = {6}, year = {2012}, month = {FEB}, pages = {1188-1195}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A novel strategy for the immobilization of a sulfonate functionalized triphenylphosphine ligand by ion-ion interactions on an imidazolium modified SBA-15 is presented. A support containing electrostatically grafted triphenylphosphine as the ligand was reacted with PdCl2( CNPh)(2) and the resulting hybrid material catalyzed olefin hydrogenation under mild conditions. The catalyst exhibits excellent activity, selectivity and stability and it can be reused for at least ten times without any loss of activity. An analogous but covalently grafted palladium system does not show any hydrogenation activity under the same conditions. TEM images of the used catalyst clearly prove the absence of palladium nanoparticles. Additionally, XPS investigations prove that palladium( 0) is formed and the phosphine is oxidized. By AAS no palladium contamination down to 0.5 X 10(-4) mmol could be detected in the products and further leaching tests verified the reaction to be truly heterogeneous. This concept of non-covalent immobilization guarantees a tight bonding of the catalytically active species to the surface in combination with a high mobility, which should be favorable for other catalyses, too.

}, issn = {2044-4753}, doi = {10.1039/c2cy00535b}, author = {Wang, Lei and Dehe, Daniel and Philippi, Thomas and Seifert, Andreas and Ernst, Stefan and Zhou, Zhou and Hartmann, Martin and Taylor, Robin N. Klupp and Singh, Anand Pal and Jia, Mingjun and Thiel, Werner R.} } @article { ISI:000311832900049, title = {Improved inhibition of telomerase by short twisted intercalating nucleic acids under molecular crowding conditions}, journal = {Nucleic Acid Therapeutics}, volume = {22}, number = {6}, year = {2012}, month = {DEC}, pages = {399-404}, publisher = {MARY ANN LIEBERT INC}, address = {140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA}, abstract = {

Human telomeric DNA has the ability to fold into a 4-stranded G-quadruplex structure. Several G-quadruplex ligands are known to stabilize the structure and thereby inhibit telomerase activity. Such ligands have demonstrated efficient telomerase inhibition in dilute conditions, but under molecular crowding conditions mimicking physiological milieu, stabilization of the telomeric G-quadruplex is often lost. We attempted to demonstrate the enhanced G-quadruplex stabilizing ability under molecular conditions by using twisted intercalating nucleic acids (TINA)-modified oligonucleotides. We have shown using circular dichroism and ultraviolet spectroscopic methods that these TINA-modified short oligonucleotides function as G-quadruplex, inducing agents and participate in the formation of stabilized 3:1 G-quadruplex with the human telomeric oligonucleotide. Using enzyme-linked immunosorbent assay-based telomerase repeat amplification assay (TRAP) assay as well as nondenaturing polyacrylamide gel electrophoresis-based TRAP, we demonstrate remarkable enhancement in their anti-telomerase activity even under molecular crowding conditions. This is the first time in which a G-quadruplex stabilizing agent has demonstrated enhanced activity even under molecular crowding conditions.

}, issn = {2159-3337}, doi = {10.1089/nat.2012.0372}, author = {Agarwal, Tani and Pradhan, Devranjan and Geci, Imrich and El-Madani, Amro M. and Petersen, Michael and Pedersen, Erik B. and Maiti, Souvik} } @article { ISI:000302902200006, title = {Mechanical properties of polypropylene blended with esterified and alkylated lignin}, journal = {Journal of Applied Polymer Science}, volume = {125}, number = {3}, year = {2012}, month = {AUG}, pages = {1701-1712}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

Lignin does not show miscibility with commercial polyolefins. Therefore, industrial waste lignin was modified in two different ways and subsequently blended with commercial polypropylene (PP) up to 25 wt \%. A Brabender electronic plasticorder was used for melt mixing at 190 degrees C. The influence of different modifications on the mechanical properties and processing stability was studied for both polymer blends. The blends of PP and lignin modified (esterified) with maleic anhydride showed less deterioration in the mechanical properties compared to blends of PP and alkylated lignin with dichloroethane. Intermolecular interactions between the PP matrix and modified lignin were concluded on the basis of indicative values derived from various relevant theoretical models to the experimental data. (c) 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012

}, keywords = {mechanical properties, miscibility, modification, polymer blends}, issn = {0021-8995}, doi = {10.1002/app.35633}, author = {Maldhure, Atul V. and Ekhe, J. D. and Deenadayalan, E.} } @article { ISI:000298305400004, title = {Recent applications of starch derivatives in nanodrug delivery}, journal = {Carbohydrate Polymers}, volume = {87}, number = {2}, year = {2012}, month = {JAN}, pages = {987-994}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Starch has found use in industries as diverse as food, textiles, cosmetics, plastics, adhesives, paper, and pharmaceuticals. From a pharmaceutical standpoint, starch finds its value in solid-oral dosage forms, where it has been used as a binder, diluent, and disintegrant. However, only recently has the use of starch in nanotechnology started to make significant advances in biomedical applications, including newer drug delivery techniques. There has been a considerable effort to develop biodegradable nanoparticles as effective drug delivery systems. Being cheap, non-toxic, renewable, biodegradable and compatible with many other materials for industrial applications, starch is attracting the interest of drug delivery scientists. We have put together in a short and concise format, recent applications of starch derivatives in the emerging field of nanodrug delivery with the conclusion that a lot still needs to be done. (C) 2011 Elsevier Ltd. All rights reserved.

}, keywords = {Applications, nanotechnology, Starch}, issn = {0144-8617}, doi = {10.1016/j.carbpol.2011.09.044}, author = {Rodrigues, Asha and Emeje, Martins} } @article { ISI:000309462100003, title = {SHI irradiation induced effects in functionalized MWCNTs}, journal = {Radiation Effects and Defects in Solids}, volume = {167}, number = {8, SI}, year = {2012}, month = {FEB}, pages = {569-576}, publisher = {TAYLOR \& FRANCIS LTD}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, abstract = {

Multi-walled carbon nanotubes (MWCNTs) have attracted extensive attention globally due to their applications in modern nanotechnology. It is very important to study the effects on these MWCNTs under swift heavy ion (SHI) irradiation since ion irradiation has been recognized as one of the best tools for nanostructuring of materials, in general. Here, we present the effects of 80MeV Ni ions with a fluence ranging from 3 x 10(12) to 3 x 10(13) ions/cm(2) on functionalized MWCNT mats. The properties of pristine and irradiated samples were studied using X-ray diffraction, Raman spectroscopy and transmission electron microscopy. The effects of SHI irradiation on these samples are discussed in detail.

}, keywords = {CNT, Raman, SHI, TEM}, issn = {1042-0150}, doi = {10.1080/10420150.2012.660939}, author = {Saikiran, V. and Pathak, A. P. and Rao, N. Srinivasa and Devaraju, G. and Debgupta, Joyashish and Kyriakou, I. and Emfietzoglou, D.} } @article {42741, title = {Rational design of highly active {\textquotedblleft}hybrid{\textquotedblright} phosphine-phosphinite pincer iridium catalysts for alkane metathesis}, journal = {ACS Catalysis}, volume = {3}, year = {2013}, month = {SEP}, pages = {2505{\textendash}2514}, abstract = {

Both the bisphosphine and bisphosphinite pincer complexes (tBu4PCP)IrH2 and (tBu4POCOP)IrH2 can cocatalyze alkane metathesis in tandem with olefin metathesis catalysts, but the two complexes have different resting states during catalysis, suggesting that different steps are turnover-limiting in each case. This led to the hypothesis that a complex with intermediate properties would be catalytically more active than either of these two species. Accordingly, {\textquotedblleft}hybrid{\textquotedblright} phosphine{\textendash}phosphinite pincer ligands (PCOP) and the corresponding iridium complexes were synthesized (3c{\textendash}e). In tandem with olefin-metathesis catalyst MoF12, (tBu4PCOP)IrH2 displays significantly higher activity for the metathesis of n-hexane than does (tBu4PCP)IrH2 or (tBu4POCOP)IrH2. (tBu2PCOPiPr2)IrH4 (3d) is even more active (\>30-fold more active than (tBu4POCOP)IrH2) and affords nearly 4.6 M alkane products after 8 h at 125 {\textdegree}C.

}, doi = {10.1021/cs400624c}, author = {Nawara-Hultzsch, Agnieszka J. and Hackenberg, Jason D. and Punji, Benudhar and Supplee, Carolyn and Emge, Thomas J. and Bailey, Brad C. and Schrock, Richard R. and Brookhart, Maurice and Goldman, Alan S.} } @article { ISI:000312946200007, title = {Synthesis and structural studies of S-type/N-type-locked/frozen nucleoside analogues and their incorporation in RNA-selective, nuclease resistant 2 {\textquoteleft}-5 {\textquoteleft} linked oligonucleotides}, journal = {Organic \& Biomolecular Chemistry}, volume = {11}, number = {5}, year = {2013}, month = {NOV}, pages = {746-757}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

2{\textquoteright}-endo locked or frozen (S-type)/3{\textquoteright}-endo locked or frozen (N-type) nucleoside analogues were synthesized. Conformational analysis based on (3)J(HH) and NOE measurements is presented which is further confirmed by X-ray crystal structural studies. 2{\textquoteright}-5{\textquoteright} isoDNA oligonucleotides (ON) were synthesized using these modified nucleoside analogues and UV-T-m studies of the resultant 2{\textquoteright}-5{\textquoteright} isoDNA : RNA duplexes reflect the site-and sequence-dependent effects and confirm that the S-type sugar conformations were preferred over the N-type sugar geometry in such duplexes.

}, issn = {1477-0520}, doi = {10.1039/c2ob26762d}, author = {Erande, Namrata D. and Gunjal, Anita D. and Fernandes, Moneesha and Gonnade, Rajesh G. and Kumar, Vaijayanti A.} } @article { ISI:000344866500012, title = {Antiplasmodial activity-aided isolation and identification of quercetin-4 {\textquoteleft}-methyl ether in chromolaena odorata leaf fraction with high activity against chloroquine-resistant plasmodium falciparum}, journal = {Parasitology Research }, volume = {113}, number = {12}, year = {2014}, month = {DEC}, pages = {4415-4422}, publisher = {SPRINGER}, type = {Article}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

The present study was undertaken to evaluate the antiplasmodial activity of Chromolaena odorata leaf extract and gradient fractions through in vivo and in vitro tests, aimed at identifying its antiplasmodial constituents. Sub-fractions obtained from the most active gradient fraction were further tested for cytotoxicity against THP-1 cells, chloroquine-sensitive (HB3) and chloroquine-resistant (FCM29) Plasmodium falciparum. Our results showed the dichloromethane gradient fraction was most effective, significantly (P\<0.05) suppressing infection by 99.46 \% at 100 mg/kg body weight. Amongst its 13 sub-fractions (DF1-DF13), DF11 was highly active, with IC50 of 4.8 and 6.74 mu g/ml against P. falciparum HB3 and FCM29, respectively. Cytotoxicity of DF11 was estimated to be above 50 mu g/ml, and its separation by column chromatography yielded a flavonoid which was characterized as 3, 5, 7, 3{\textquoteright} tetrahydroxy-4{\textquoteright}-methoxyflavone from its spectroscopic data. It significantly suppressed infection (65.43-81.48 \%) in mice at 2.5-5 mg/kg doses and compared favourably with the effects of chloroquine and artemisinin. It may therefore serve as a useful phytochemical and antiplasmodial activity marker of C. odorata leaves, which exhibit potential for development as medicine against malaria.

}, keywords = {malaria, Medicinal plant, Plasmodium falciparum, Toxicity}, issn = {0932-0113}, doi = {10.1007/s00436-014-4119-y}, author = {Ezenyi, I. C. and Salawu, O. A. and Kulkarni, R. and Emeje, Martins} } @article { ISI:000341883700033, title = {Flexible, polymer-supported synthesis of sphingosine derivatives provides ceramides with enhanced biological activity}, journal = {Bioorganic \& Medicinal Chemistry}, volume = {22}, number = {19}, year = {2014}, month = {OCT}, pages = {5506-5512}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A polymer-supported route for the synthesis of sphingosine derivatives is presented based on the C-acylation of polymeric phosphoranylidene acetates with an Fmoc-protected amino acid. The approach enables the flexible variation of the sphingosine tail through a deprotection-decarboxylation sequence followed by E-selective Wittig olefination cleavage. D-Erythro-sphingosine analogs have been synthesized by diastereoselective reduction of the keto group employing LiAlH(O-tBu)(3) as reducing agent. The effect of ceramides and keto-ceramides on the proliferation of three cancer cell lines HEP G-2, PC-12 and HL-60 was investigated and a ceramide containing an aromatic sphingosine tail was identified as being most active. (C) 2014 Elsevier Ltd. All rights reserved.

}, keywords = {Apoptosis, Ceramide, Lipid rafts, Lipids, Sphingosine}, issn = {0968-0896}, doi = {10.1016/j.bmc.2014.07.024}, author = {El-Dahshan, Adeeb and Al-Gharabli, Samer I. and Radetzki, Silke and Al-Tel, Taleb H. and Kumar, Pradeep and Rademann, Joerg} } @article { ISI:000328650000032, title = {Functional isoDNA aptamers: modified thrombin binding aptamers with a 2{\textquoteright}-5{\textquoteright}-linked sugarphosphate backbone (isoTBA)}, journal = {Chemical Communications}, volume = {50}, number = {5}, year = {2014}, month = {NOV}, pages = {605-607}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The regioisomeric 3{\textquoteright}-deoxy-2{\textquoteright}-5{\textquoteright}-linked thrombin binding DNA aptamers (isoTBAs) were chemically synthesized and their ability to form unimolecular anti-parallel G-quadruplexes in the presence of K+ ions was evaluated. These modified sequences retain the function of the native thrombin binding aptamer (TBA), exhibit better stability against exonuclease and are capable of slowing down the process of blood clotting.

}, issn = {1359-7345}, doi = {10.1039/c3cc47569g}, author = {Gunjal, Anita D. and Fernandes, Moneesha and Erande, Namrata D. and Rajamohanan, P. R. and Kumar, Vaijayanti A.} } @article { ISI:000346168600001, title = {Modification of crystal anisotropy and enhancement of magnetic moment of Co-doped SnO2 thin films annealed under magnetic field}, journal = {Nanoscale Research Letters}, volume = {9}, year = {2014}, month = {NOV}, pages = {635}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Co-doped SnO2 thin films were grown by sputtering technique on SiO2/Si(001) substrates at room temperature, and then, thermal treatments with and without an applied magnetic field (H-TT) were performed in vacuum at 600 degrees C for 20 min. H-TT was applied parallel and perpendicular to the substrate surface. Magnetic M(H) measurements reveal the coexistence of a strong antiferromagnetic (AFM) signal and a ferromagnetic (FM) component. The AFM component has a N,el temperature higher than room temperature, the spin axis lies parallel to the substrate surface, and the highest magnetic moment m =7 mu(B)/Co at. is obtained when H-TT is applied parallel to the substrate surface. Our results show an enhancement of FM moment per Co+2 from 0.06 to 0.42 mu(B)/Co at. for the sample on which H-TT was applied perpendicular to the surface. The FM order is attributed to the coupling of Co+2 ions through electrons trapped at the site of oxygen vacancies, as described by the bound magnetic polaron model. Our results suggest that FM order is aligned along [101] direction of Co-doped SnO2 nanocrystals, which is proposed to be the easy magnetization axis.

}, keywords = {Antiferromagnetism, Crystal anisotropy, Diluted magnetic oxide, Ferromagnetism, Magnetic anisotropy, Magnetic moment, Spin axis, thin film}, issn = {1556-276X}, doi = {10.1186/1556-276X-9-635}, author = {Loya-Mancilla, Sagrario M. and Poddar, Pankaj and Das, Raja and Ponce, Hilda E. Esparza and Templeton-Olivares, Ivan L. and Solis-Canto, Oscar O. and Ornelas-Gutierrez, Carlos E. and Espinosa-Magaa, Francisco and Olive-Mendez, Sion F.} } @article { ISI:000330822000009, title = {Polystyrene/TiO2 composite electrospun fibers as fillers for poly(butylene succinate-co-adipate): Structure, morphology and properties}, journal = {European Polymer Journal}, volume = {50}, year = {2014}, month = {JAN}, pages = {78-86}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

In this work, composite polystyrene/titanium dioxide (PS/TiO2) electrospun fibers were used as a reinforcement for a poly(butylene succinate-co-adipate) (PBSA) matrix. The structure, morphology, mechanical properties and degradation behavior of such materials were investigated, finding that, as a function of their TiO2 content, the fibers exerted different effects. The main mechanism through which the fibers modified the structure and morphology of the polymer matrix is by altering its crystallization kinetics. The presence of TiO2 modified the roughness of the fibers and therefore affected the interfacial adhesion between the filler and the matrix. The modulus of PBSA was improved, even though the brittleness of the materials was increased by the presence of the fibers. Different amounts of TiO2 within the fibers allowed to tune the hydrolytic degradation rate of the composites. This paper shows the potential of using composite electrospun fibers as effective fillers for the preparation of polymer-based composites. (C) 2013 Elsevier Ltd. All rights reserved.

}, keywords = {Biodegradable polymers, Degradation, electrospinning, Morphology, Nanocomposites, Polycaprolactone}, issn = {0014-3057}, doi = {10.1016/j.eurpolymj.2013.11.002}, author = {Neppalli, Ramesh and Causin, Valerio and Benetti, Edmondo Maria and Ray, Suprakas Sinha and Esposito, Antonella and Wanjale, Santosh and Birajdar, Mallinath S. and Saiter, Jean-Marc and Marigo, Antonio} } @article { ISI:000335400800021, title = {Prediction of higher heating value of solid biomass fuels using artificial intelligence formalisms}, journal = {Bioenergy Research}, volume = {7}, number = {2}, year = {2014}, month = {JUN}, pages = {681-692}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

The higher heating value (HHV) is an important property defining the energy content of biomass fuels. A number of proximate and/or ultimate analysis based predominantly linear correlations have been proposed for predicting the HHV of biomass fuels. A scrutiny of the relationships between the constituents of the proximate and ultimate analyses and the corresponding HHVs suggests that all relationships are not linear and thus nonlinear models may be more appropriate. Accordingly, a novel artificial intelligence (AI) formalism, namely genetic programming (GP) has been employed for the first time for developing two biomass HHV prediction models, respectively using the constituents of the proximate and ultimate analyses as the model inputs. The prediction and generalization performance of these models was compared rigorously with the corresponding multilayer perceptron (MLP) neural network based as also currently available high-performing linear and nonlinear HHV models. This comparison reveals that the HHV prediction performance of the GP and MLP models is consistently better than that of their existing linear and/or nonlinear counterparts. Specifically, the GP- and MLP-based models exhibit an excellent overall prediction accuracy and generalization performance with high (\> 0.95) magnitudes of the coefficient of correlation and low (\< 4.5 \%) magnitudes of mean absolute percentage error in respect of the experimental and model-predicted HHVs. It is also found that the proximate analysis-based GP model has outperformed all the existing high-performing linear biomass HHV prediction models. In the case of ultimate analysis-based HHV models, the MLP model has exhibited best prediction accuracy and generalization performance when compared with the existing linear and nonlinear models. The AI-based models introduced in this paper due to their excellent performance have the potential to replace the existing biomass HHV prediction models.

}, keywords = {Artificial intelligence, Artificial neural networks, Biomass fuels, genetic programming, Higher heating value, Multilayer perceptron}, issn = {1939-1234}, doi = {10.1007/s12155-013-9393-5}, author = {Ghugare, Suhas B. and Tiwary, S. and Elangovan, V. and Tambe, S. S.} } @book {43005, title = {Advances and recent applications in LC-MS and HPLC}, year = {2015}, pages = {94}, publisher = {Elsevier}, organization = {Elsevier}, abstract = {

Advances and Recent Applications in LC-MS and HPLC presents the most recent developments in liquid chromatography and mass spectrometry techniques. The book{\textquoteright}s content reaches across a range of disciplines and cites several case studies to effectively capture the advanced applications that make LC-MS and HPLC multifunctional and exacting techniques. Liquid chromatography and mass spectrometry systems generate chromatograms of column peaks and can provide molecular weights of separated materials and their solvent complexes. However, while these systems can provide structural information to confirm the identity of the compounds separated, the process is very expensive. This book provides identification of simple compounds resulting from fragmentation studies and their subsequent results, offering the reader access to information unavailable elsewhere and allowing researchers to avoid incurring the costs associated with obtaining the hands-on results that LC-MS systems generate. Applicable to chemical analysis, bioanalysis, and medicinal chemistry, as well as pharmaceutical science, synthetic chemistry, and industrial chemistry, Advances and Recent Applications in LC-MS and HPLC is a multidisciplinary reference that arms scientists with the latest research. Detailed case studies enable researchers to make the book{\textquoteright}s concepts immediately implementable.

}, author = {Azharuddin, Quazi Syed and Mahajan, Devidas T. and Masand, Vijay H. and Alafeefy, Ahmed M. and Gajbhiye, Jayant M. and El-Sayed, Nahed Nasser Eid and Wajid, Abdul and Mohammad, Noor} } @article {42933, title = {Advances in molecular quantum chemistry contained in the Q-Chem 4 program package}, journal = {Molecular Physics}, volume = {113}, year = {2015}, month = {JAN}, pages = {184-215}, abstract = {

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Moller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr-2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

}, author = {Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T. B. and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W. and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree} } @article { ISI:000362920700039, title = {Bioinspired catecholic flame retardant nanocoating for flexible polyurethane foams}, journal = {Chemistry of Materials}, volume = {27}, number = {19}, year = {2015}, month = {OCT}, pages = {6784-6790}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

An efficient, environmentally friendly, and water-applied flame retardant surface nanocoating based on polydopamine (PDA) was developed for foamed materials such as polyurethane (PU). The PDA nanocoating, deposited by simple dip-coating in an aqueous dopamine solution, consists of a planar sublayer and a secondary granular layer structure that evolve together, eventually turning into a dense, uniform, and conformal layer on all foam surfaces. In contrast to flexible PU foams that are known to be highly flammable without flame retardant additives, micro combustion calorimetry (MCC) and thermogravimetric analysis (TGA) confirm that the neat PDA is relatively inflammable with a strong tendency to form carbonaceous, porous char that is highly advantageous for flame retardancy. By depositing nano coatings of PDA onto flexible PU foams, the flammability of the PU foam was significantly reduced with increasing coating thickness. For the thickest coating (3 days of PDA deposition), the foam quickly self-extinguished and its original shape was completely preserved after exposure to a flame in a torch burn test. In addition to the char forming ability of PDA, it is hypothesized that its catechol units likely scavenge nearby radicals that typically evolve additional fuel for the fire as they attack surrounding materials. This multiple flame retardancy action of PDA (i.e., char formation + radical scavenging) enables flame retardant foams with a peak heat release rate (P-HRR) that is significantly reduced (up to 67\%) relative to control foams, representing much better performance than many conventional additives reported in the literature at comparable or higher loadings.

}, issn = {0897-4756}, doi = {10.1021/acs.chemmater.5b03013}, author = {Cho, Joon Hee and Vasagar, Vivek and Shanmuganathan, Kadhiravan and Jones, Amanda R. and Nazarenko, Sergei and Ellison, Christopher J.} } @article { ISI:000352315600048, title = {Biosynthesis of silver nanoparticles by using ganoderma-mushroom extract}, journal = {Modern Physics Letters B}, volume = {29}, number = {6-7, SI}, year = {2015}, month = {MAR}, pages = {1540047}, publisher = {WORLD SCIENTIFIC PUBL CO PTE LTD}, address = {5 TOH TUCK LINK, SINGAPORE 596224, SINGAPORE}, abstract = {

Present study reports the biochemical synthesis of silver nanoparticles (Ag-NPs) from aqueous medium by using the extract of medicinal mushroom Ganoderma, as a reducing and stabilizing agents. The Ag-NPs are prepared at room temperature by the reduction of Ag+ to Ag in aqueous solution of AgNO3. The resultant particles are characterized by using UV-visible spectroscopy, Fourier transform infrared (FTIR) spectroscopy and transmission electron microscopy (TEM) measurement techniques. The formation of Ag-NPs is confirmed by recording the UV-visible absorption spectra for surface plasmon resonance (SPR) where peak around 427 nm. The prominent changes observed in FTIR spectra supported the reduction of Ag+ to Ag. The morphological features of Ag-NPs are evaluated from HRTEM. The spherical Ag-NPs are observed in transmission electron microscopy (TEM) studies. The particle size distribution is found to be nearly uniform with average particle size of 2 nm. The Ag-NPs aged for 15, 30, 60 and 120 days showed no profound effect on the position of SPR peak in UV-visible studies, indicating the protecting/capping ability of medicinal mushroom Ganoderma in the synthesis of AgNPs.

}, keywords = {Biosynthesis, Ganoderma, medicinal mushroom, silver nanoparticles, UV-visible spectroscopy}, issn = {0217-9849}, doi = {10.1142/S0217984915400473}, author = {Ekar, S. U. and Khollam, Y. B. and Koinkar, Pankaj M. and Mirji, S. A. and Mane, R. S. and Naushad, M. and Jadhav, S. S.} } @proceedings {42927, title = {Black phosphorous nanosheets: prospective field emitter}, year = {2015}, month = {JUL}, pages = {94-95}, publisher = {IEEE, 345 E 47th St, New York, NY 10017 USA}, address = {Guangzhou, Peoples R China}, abstract = {

We report for the first time field electron emission investigations on few layered black phosphorous nanosheets emitter{\textquoteright}s synthesized using chemical method with thickness similar to 2-5 nm. The turn-on electric field required to draw an emission current density of similar to 10 mu A/cm(2) was found to be similar to 4.2 V/mu m. Furthermore, a few layer black phosphorous nanosheets emitter deliver an large emission current density of similar to 170 mu A/cm(2) at an applied field of similar to 7.5 V/mu m. The emission current versus time plot measured at the preset current values of similar to 5 mu A shows field emission current fluctuations within +/- 10\% of the average value indicating the well stable nature of black phosphorous field emitter. Thus, the two dimensional black phosphorous nanosheets synthesized using simple electrochemical exfoliation method can be realized and utilized for the next generation micro/nanoelectronics and flat panel field emission based display applications.

}, author = {Late, Dattatray J. and Erande, Manisha B. and Suryawanshi, Sachin R. and More, Mahendra A.} } @article { ISI:000357868100006, title = {Electrochemically exfoliated black phosphorus nanosheets - prospective field emitters}, journal = {European Journal of Inorganic Chemistry}, number = {19}, year = {2015}, month = {JUL}, pages = {3102-3107}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

Herein we report field emission (FE) investigations on an electrochemically exfoliated few-layered black phosphorus nanosheet emitter at a base pressure of approximately 1x10(-8) mbar. The turn-on electric field required to draw an emission current density of approximately 10 A/cm(2) is found to be about 4.2 V/m. Furthermore, few-layered black phosphorus nanosheet emitters deliver an emission current density of about 170 A/cm(2) at an applied field of about 7.5 V/m. The emission current vs. time plot measured at preset current values of about 5 A shows emission current fluctuations within +/- 10\% of the average value, indicating the highly stable nature of the black phosphorus field emitter. Thus, the 2D black phosphorus nanosheets synthesized using the simple electrochemical exfoliation method can be utilized for micro/nanoelectronics and flat panel FE display applications.

}, keywords = {field emission, Layered compounds, Nanostructures, Phosphorus}, issn = {1434-1948}, doi = {10.1002/ejic.201500145}, author = {Erande, Manisha B. and Suryawanshi, Sachin R. and More, Mahendra A. and Late, Dattatray J.} } @article { ISI:000365220100089, title = {Ene-nucleic acids: a different paradigm to DNA chemistry}, journal = {RSC Advances}, volume = {5}, number = {118}, year = {2015}, month = {NOV}, pages = {97824-97830}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Acyclic prochiral nucleic acids such as FNA, UNA, GNA and cyclic chiral TNA are all considered as precursors of DNA and RNA in the chemical etiology of nucleic acids. The chemical reasoning would suggest that unsaturated precursors with constrained flexibility and selectivity based on cis/trans isomers could be the missing link between the prochiral-acyclic and chiral-cyclic structures mentioned above. We find that ene-nucleic acids derived from an isoprenoid skeleton possess requisite flexibility and rigidity while forming stable duplex structures with complementary DNA and RNA.

}, issn = {2046-2069}, doi = {10.1039/c5ra15673d}, author = {Varada, Manojkumar and Erande, Namrata D. and Kumar, Vaijayanti A.} } @article { ISI:000365148500002, title = {Gelation landscape engineering using a multi-reaction supramolecular hydrogelator system}, journal = {Journal of the American Chemical Society}, volume = {137}, number = {45}, year = {2015}, month = {NOV}, pages = {14236-14239}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Simultaneous control of the kinetics and thermodynamics of two different types of covalent chemistry allows pathway selectivity in the formation of hydrogelating molecules from a complex reaction network. This can lead to a range of hydrogel materials with vastly different properties, starting from a set of simple starting compounds and reaction conditions. Chemical reaction between a trialdehyde and the tuberculosis drug isoniazid can form one, two, or three hydrazone connectivity products, meaning kinetic gelation pathways can be addressed. Simultaneously, thermodynamics control the formation of either a keto or an enol tautomer of the products, again resulting in vastly different materials. Overall, this shows that careful navigation of a reaction landscape using both kinetic and thermodynamic selectivity can be used to control material selection from a complex reaction network.

}, issn = {0002-7863}, doi = {10.1021/jacs.5b06988}, author = {Foster, Jamie S. and Zurek, Justyna M. and Almeida, Nuno M. S. and Hendriksen, Wouter E. and le Sage, Vincent A. A. and Lakshminarayanan, Vasudevan and Thompson, Amber L. and Banerjee, Rahul and Eelkema, Rienk and Mulvana, Helen and Paterson, Martin J. and van Esch, Jan H. and Lloyd, Gareth O.} } @article { ISI:000360634900028, title = {Graphene quantum dots as enhanced plant growth regulators: effects on coriander and garlic plants}, journal = {Journal of the Science of Food and Agriculture}, volume = {95}, number = {13}, year = {2015}, month = {OCT}, pages = {2772-2778}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

BACKGROUNDWe report investigations on the use of graphene quantum dots for growth enhancement in coriander (Coriandrum sativam L.) and garlic (Allium sativum) plants. The as-received seeds of coriander and garlic were treated with 0.2 mg mL(-1) of graphene quantum dots for 3 h before planting. RESULTSGraphene quantum dots enhanced the growth rate in coriander and garlic plants, including leaves, roots, shoots, flowers and fruits, when the seeds were treated with graphene quantum dots. CONCLUSIONOur investigations open up the opportunity to use graphene quantum dots as plant growth regulators that can be used in a variety of other food plants for high yield. (c) 2015 Society of Chemical Industry

}, keywords = {farming, food, graphene quantum dots, nanotechnology, plant growth regulator}, issn = {0022-5142}, doi = {10.1002/jsfa.7106}, author = {Chakravarty, Disha and Erande, Manisha B. and Late, Dattatray J.} } @article { ISI:000360415500044, title = {Insights into the molecular dynamics in polysulfone polymers from C-13 solid-state NMR experiments}, journal = {Journal of Physical Chemistry B}, volume = {119}, number = {34}, year = {2015}, month = {AUG}, pages = {11287-11294}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The molecular and segmental motions in three different grades of ductile polysulfone polymers; poly(ether sulfone) (PESU), polysulfone (PSU), and poly(phenyl sulfone) (PPSU) are probed using C-13 solid-state NMR experiments. Polarization inversion spin exchange at magic angle (PISEMA) experiments indicates that the phenyl rings in the polymers are undergoing pi-flip motions on the order of 100 kHz. The temperature dependent PISEMA experiments show that the fraction of mobile regions that undergoes aromatic pi-flips is higher in PPSU than in the other two polymers. The center band only detection of exchange (CODEX) experiments was carried out and was unable to detect any slow segmental motions in the chains. A combination of C-13 spin-lattice relaxation time (T-1) and T-1-filtered PISEMA experiments show that the mobile regions in all the polymers are dynamically heterogeneous.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.5b03103}, author = {Eldho, Kavalakal Mathai and Rajamohanan, P. R. and Anto, Ralf and Bulakh, Neelima N. and Lele, Ashish K. and Ajithkumar, Thalasseril G.} } @article { ISI:000354378200018, title = {Iron superoxide dismutases in eukaryotic pathogens: new insights from apicomplexa and trypanosoma structures}, journal = {Acta Crystallographica Section F-Structural Biology Communications}, volume = {71}, number = {5, SI}, year = {2015}, month = {MAY}, pages = {615-621}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Prior studies have highlighted the potential of superoxide dismutases as drug targets in eukaryotic pathogens. This report presents the structures of three iron-dependent superoxide dismutases (FeSODs) from Trypanosoma cruzi, Leishmania major and Babesia bovis. Comparison with existing structures from Plasmodium and other trypanosome isoforms shows a very conserved overall fold with subtle differences. In particular, structural data suggest that B. bovis FeSOD may display similar resistance to peroxynitrite-mediated inactivation via an intramolecular electron-transfer pathway as previously described in T. cruzi FeSOD isoform B, thus providing valuable information for structure-based drug design. Furthermore, lysine-acetylation results in T. cruzi indicate that acetylation occurs at a position close to that responsible for the regulation of acetylation-mediated activity in the human enzyme.

}, keywords = {Apicomplexa, iron superoxide dismutase, Trypanosoma}, issn = {1744-3091}, doi = {10.1107/S2053230X15004185}, author = {Phan, Isabelle Q. H. and Davies, Douglas R. and Moretti, Nilmar Silvio and Shanmugam, Dhanasekaran and Cestari, Igor and Anupama, Atashi and Fairman, James W. and Edwards, Thomas E. and Stuart, Kenneth and Schenkman, Sergio and Myler, Peter J.} } @article { ISI:000351972400028, title = {Mechanically stable thermally cross linked poly(acrylic acid)/reduced graphene oxide aerogels}, journal = {ACS Applied Materials \& Interfaces}, volume = {7}, number = {11}, year = {2015}, month = {MAR}, pages = {6220-6229}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Graphene oxide (GO) aerogels, high porosity (\>99\%) low density (similar to 3-10 mg cm(-3)) porous materials with GO pore walls, are particularly attractive due to their lightweight, high surface area, and potential use in environmental remediation, superhydrophobic and superoleophilic materials, energy storage, etc. However, pure GO aerogels are generally weak and delicate which complicates their handling and potentially limits their commercial implementation. The focus of this work Vas to synthesize highly elastic, mechanically stable aerogels that are robust and easy to handle without substantially sacrificing their high porosity or low density. To overcome this challenge, a small amount of readily available and, thermally cross-linkable poly(acrylic acid) (PAA) was intermixed with GO to enhance the mechanical integrity Of the aerogel without disrupting other desirable characteristic properties. This method is a simple straightforward procedure that does not include multistep or complicated chemical reactions, and it produces aerogels with mass densities of about 4-6 mg cm(-3) and \>99.6\% porosity-that can reversibly support up to 10 000 times their weight with full recovery of their original volume. Finally; pressure sensing capabilities were demonstrated and their oil absorption capacities were measured to be around 120 g oil per g aerogel(-1) which highlights their potential Use in practical applications.

}, keywords = {aerogels, environmental remediation, graphene, Nanocomposites, poly(acrylic acid)}, issn = {1944-8244}, doi = {10.1021/acsami.5b00407}, author = {Ha, Heonjoo and Shanmuganathan, Kadhiravan and Ellison, Christopher J.} } @article { ISI:000352508300032, title = {Reactivity and operational stability of N-Tailed TAMLs through kinetic studies of the catalyzed oxidation of orange II by H2O2: synthesis and x-ray structure of an N-Phenyl TAML}, journal = {Chemistry A-European Journal}, volume = {21}, number = {16}, year = {2015}, month = {APR}, pages = {6226-6233}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

{The catalytic activity of the N-tailed (biuret) TAML (tetraamido macrocyclic ligand) activators [Fe{4-XC6H3-1,2-(NCOCMe2NCO)(2)NR}Cl](2-) (3; N atoms in boldface are coordinated to the central iron atom; the same nomenclature is used in for compounds 1 and 2 below), [X

}, keywords = {Hydrogen peroxide, iron, kinetics, Oxidation, reaction mechanisms}, issn = {0947-6539}, doi = {10.1002/chem.201406061}, author = {Warner, Genoa R. and Mills, Matthew R. and Enslin, Clarissa and Pattanayak, Shantanu and Panda, Chakadola and Panda, Tamas Kumar and Sen Gupta, Sayam and Ryabov, Alexander D. and Collins, Terrence J.} } @article { ISI:000355889800021, title = {Review of the hydrate based gas separation (HBGS) process for carbon dioxide pre-combustion capture}, journal = {Energy}, volume = {85}, year = {2015}, month = {JUN}, pages = {261-279}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

In this work, a systematic review of the literature work done so far on the use of hydrate crystallization as a basis to develop data for the hydrate based gas separation (HBGS) process for the capture of CO2 from fuel gas mixtures is presented. Such a gas mixture may arise in integrated gasification combined cycle (IGCC) power plants. A thorough assessment of the thermodynamic, kinetic factors and economic aspects of the HBGS process and critical comments are presented. Compared with competing technologies, high CO2 capacity and the use of water as a solvent are key advantages for the HBGS process for CO2 capture. Furthermore, in this review, a snapshot of the current state-of-the-art is presented and further research and development opportunities and pathways for commercializing the HBGS process for pre-combustion capture of CO2 from IGCC power plants are discussed. (C) 2015 Elsevier Ltd. All rights reserved.

}, keywords = {Carbon dioxide capture, Clathrate process, Gas hydrates, Gas separation, IGCC plants, Pre-combustion capture}, issn = {0360-5442}, doi = {10.1016/j.energy.2015.03.103}, author = {Babu, Ponnivalavan and Linga, Praveen and Kumar, Rajnish and Englezos, Peter} } @article {42435, title = {Unimolecular antiparallel G-quadruplex folding topology of 2{\textquoteright}-5{\textquoteright}-isoTBA sequences remains unaltered by loop composition}, journal = {Organic \& Biomolecular Chemistry}, volume = {13}, year = {2015}, month = {OCT}, pages = {11696-11703}, type = {Journal Article}, abstract = {

A 2{\textquoteright}-5{\textquoteright}-linked isoTBA 15 mer sequence with (232) loop composition formed stable antiparallel quadruplex structures similar to the SELEX derived 15 mer TBA sequence with (232) loop composition. A parallel versus antiparallel topology of 3{\textquoteright}-5{\textquoteright}-G-quadruplexes is largely dictated by the loop length, and it is known that the truncated loops favour parallel quadruplexes. In contrast to TBA, systematic reduction of the loop length in isoTBA from (232) to (222), (131) or even (111) did not alter the antiparallel topology of the resulting 14 mer, 13 mer and 11 mer G-rich modified isoTBA-like sequences.

}, doi = {10.1039/c5ob01923k}, author = {Aher, Manisha N.}, editor = {Erande, Namrata D.} } @article { ISI:000382246400001, title = {1000-fold enhancement in proton conductivity of a MOF using post-synthetically anchored proton transporters}, journal = {Scientific Reports}, volume = {6}, year = {2016}, month = {AUG}, pages = {32489}, publisher = {NATURE PUBLISHING GROUP}, address = {MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND}, abstract = {

Pyridinol, a coordinating zwitter-ionic species serves as stoichiometrically loadable and non-leachable proton carrier. The partial replacement of the pyridinol by stronger hydrogen bonding, coordinating guest, ethylene glycol (EG), offers 1000-fold enhancement in conductivity (10(-6) to 10(-3) Scm(-1)) with record low activation energy (0.11 eV). Atomic modeling coupled with C-13-SSNMR provides insights into the potential proton conduction pathway functionalized with post-synthetically anchored dynamic proton transporting EG moieties.

}, issn = {2045-2322}, doi = {10.1038/srep32489}, author = {Shalini, Sorout and Dhavale, Vishal M. and Eldho, Kavalakal Mathai and Kurungot, Sreekumar and Ajithkumar, Thalasseril G. and Vaidhyanathan, Ramanathan} } @article { ISI:000379437100016, title = {Formal enantioselective synthesis of (-)-epiquinamide by proline-catalyzed one-pot sequential -amination/propargylation of aldehyde and asymmetric dihydroxylation of olefin}, journal = {Synlett}, volume = {27}, number = {11}, year = {2016}, month = {JUL}, pages = {1699-1702}, publisher = {GEORG THIEME VERLAG KG}, address = {RUDIGERSTR 14, D-70469 STUTTGART, GERMANY}, abstract = {

Two independent routes to the formal synthesis of (-)-epiquinamide, have been described: the first route utilizes an l-proline-catalyzed one-pot sequential -amination/propargylation of aldehyde, while the second one employs asymmetric dihydroxylation as the key reaction to install the stereochemistry. While the first synthesis was accomplished in nine steps with 24.4\% overall yield and dr 9:1, the second strategy resulted in the synthesis in eight steps with 36.4\% overall yield and with perfect enantiocontrol.

}, keywords = {Amination, diastereoselective, Dihydroxylation, Proline, quinolizidine}, issn = {0936-5214}, doi = {10.1055/s-0035-1561956}, author = {Ahuja, Brij Bhushan and Emmanuvel, Lourdusamy and Sudalai, Arumugam} } @article { ISI:000375521000042, title = {Humidity sensing and photodetection behavior of electrochemically exfoliated atomically thin-layered black phosphorus nanosheets}, journal = {ACS Applied Materials \& Interfaces}, volume = {8}, number = {18}, year = {2016}, month = {MAY}, pages = {11548-11556}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Recent investigations on two-dimensional black phosphorus material mainly highlight work on few atomic layers and multilayers. It is still unknown if the black phosphorus atomically thin sheet is an ideal structure for the enhanced gas solid interactions due to its large surface area. To further investigate this concern, we have synthesized few atomic layer thick nanosheets of black phosphorus using an electrochemical exfoliation method. The surface morphology and thickness of the nanosheet were identified using AFM, TEM, and Raman spectroscopy. The black phosphorus nanosheet thick film device was used for the gas sensing application with exposure to different humidites. Further, the few layer black phosphorus nanosheet based transistor shows good mobility and on/off ratio. The UV light irradiation on the black phosphorus nanosheet shows good response time. The overall results show that the few layer thick film of black phosphorus nanosheets sample exhibits creditable sensitivity and better recovery time to be used in humidity sensor and photodetector applications.

}, keywords = {black phosphorus, electrochemical exfoliation, humidity sensor, photodetector}, issn = {1944-8244}, doi = {10.1021/acsami.5b10247}, author = {Erande, Manisha B. and Pawar, Mahendra S. and Late, Dattatray J.} } @article { ISI:000372562000005, title = {Influence of ionic liquids on thermodynamics of small molecule DNA interaction: the binding of ethidium bromide to calf thymus DNA}, journal = {Journal of Physical Chemistry B}, volume = {120}, number = {10}, year = {2016}, month = {MAR}, pages = {2691-2700}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Ionic liquids (ILs) are salts with poor ionic coordination, resultantly remaining in liquid state below 100 degrees C and some may retain liquid state even at room temperature. ILs are known to provide a conducive environment for many biological enzymatic reactions, but their interaction with biomacromolecules are poorly understood. In the present study, we investigate the effect of various ionic liquids on DNA small molecule interaction using calf thymus DNA (ctDNA) ethidium bromide (EB) as a model system. The effect of various ionic liquids on these interactions is studied by an array of techniques such as circular dichroism (CD), UV melting, fluorescence exclusion and isothermal titration calorimetry. Interestingly, we observed that presence of IL increased the stability of ctDNA without altering its structure. The binding affinities Kbs for EB binding to ctDNA in the presence of 300 mM ILs are about half order of magnitude smaller than the Kbs in absence of ILs and correspond to a less favorable free energy. We noted that, when adjusted to corresponding buffer condition, the unfavorable shift in AG of ctDNA-EB interaction is attributed to decreased entropy in the case of ILs, whereas the same effect by NaCI was due to increased enthalpy.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.5b11823}, author = {Mishra, Arpit and Ekka, Mary Krishna and Maiti, Souvik} } @article { ISI:000382079800019, title = {Modulation of charge carrier mobility by side-chain engineering of bi(thienylenevinylene)thiophene containing PPE-PPVs}, journal = {RSC Advances}, volume = {6}, number = {57}, year = {2016}, month = {MAY}, pages = {51642-51648}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Four 2-dimensional conjugated poly(p-phenylene-ethynylene)-alt-poly(p-phenylene-vinylene) polymers containing a lateral bi(thienylenevinylene)thiophene unit (BTE-PVs) were synthesised and characterised. The investigated polymers share the same conjugated structure, but differ in the anchoring positions of solubilising linear octyloxy/branched 2-ethylhexyloxy side-chains. UV-vis spectra of the polymers in dilute chloroform solutions and as thin films were studied. X-Ray diffraction patterns as well as the bulk charge transport of polymer films cast from chlorobenzene solutions were also investigated. A dramatic effect of the solubilising side-chains on the charge carrier mobility of BTE-PV films was observed, with bulk hole mobility values ranging between 1.3 x 10(-5) cm(2) V-1 s(-1) and 2.2 x 10(-2) cm(2) V-1 s(-1), which is not ascribable to evident structural variations of the polymer films. It is shown that the combination of linear octyloxy and branched 2-ethylhexyloxy side-chains is favorable for the charge transport properties of BTE-PVs, compared to the incorporation of only linear or only branched side-chains.

}, issn = {2046-2069}, doi = {10.1039/c6ra00858e}, author = {Jadhav, Rupali R. and Camaioni, Nadia and Oppelt, Kerstin and Tinti, Francesca and Gazzano, Massimo and Fattori, Valeria and Wadgaonkar, Prakash P. and Rathgeber, Silke and Hoppe, Harald and Egbe, Daniel A. M.} } @article { ISI:000375520700048, title = {Polyhedral oligomeric silsesquioxane-containing thiol-ene fibers with tunable thermal and mechanical properties}, journal = {ACS Applied Materials \& Interfaces}, volume = {8}, number = {17}, year = {2016}, month = {MAY}, pages = {11050-11059}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Polyhedral oligomeric silsesquioxanes (POSS) are versatile inorganic-organic hybrid building blocks that have potential applications as reinforcement nanofillers, thermal stabilizers, and catalyst supports for metal nano particles. However, fabrication of fibrous materials with high POSS content has been a challenge because of the aggregation and solubility limits of POSS units. In this paper, we describe a robust and environmentally friendly fabrication approach of inorganic-organic hybrid POSS fibers by integrating UV initiated thiol-ene polymerization and centrifugal fiber spinning. The use of monomeric liquids in this approach not only reduces the consumption of heat energy and solvent, but it also promotes homogeneous mixing of organic and inorganic components that allows integration of large amount of POSS (up to 80 wt \%) into the polymer network. The POSS containing thiol-ene fibers exhibited enhanced thermomechanical properties compared to purely organic analogs as revealed by substantial increases in residual weight and a factor of 4 increase in modulus after thermal treatment at 1000 degrees C. This simple fabrication approach combined with the tunability in fiber properties afforded by tailoring monomer composition make POSS containing thiol-ene fibers attractive candidates for catalyst supports and filtration media, particularly in high-temperature and harsh environments.

}, keywords = {cross-linked fiber, enhanced thermomechanical properties, inorganic-organic hybrid fiber, POSS, reactive centrifugal spinning, thiol-ene photopolymerization}, issn = {1944-8244}, doi = {10.1021/acsami.6b01692}, author = {Fang, Yichen and Ha, Heonjoo and Shanmuganathan, Kadhiravan and Ellison, Christopher J.} } @article {43629, title = {SnS2 nanoflakes for efficient humidity and alcohol sensing at room temperature}, journal = {RSC Advances}, volume = {6}, year = {2016}, month = {OCT}, pages = {105421-105427}, abstract = {We report a one step facile hydrothermal synthesis of layered SnS2 nanoflakes. The as-synthesized nanosheets are characterized using X-ray diffraction, Raman spectroscopy and Transmission Electron Microscopy (TEM). The humidity sensing behavior of SnS2 nanoflake sensor device were investigated in the range of 11-97\% of relative humidity (RH) at room temperature. The response time of similar to 85 s and recovery time of similar to 6 s were observed for the SnS2 nanoflake based humidity sensor. A maximum sensitivity of 11.300\% is recorded. We also investigate the SnS2 nanoflake based alcohol sensing properties towards methanol, ethanol and iso-propyl alcohol. An exclusive selectivity towards methanol with a response of 1580 is shown as compared to other analytes. The response time of similar to 67 s and recovery time of just 5 s were observed for the SnS2 nanoflake based methanol sensor.}, doi = {10.1039/c6ra21252b}, author = {Bharatula, Lakshmi Deepika and Erande, Manisha B. and Mulla, Imtiaz S. and Rout, Chandra Sekhar and Late, Dattatray J.} } @article { ISI:000375810400037, title = {Supramolecular metallogel that imparts self-healing properties to other gel networks}, journal = {Chemistry of Materials}, volume = {28}, number = {9}, year = {2016}, month = {MAY}, pages = {3210-3217}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A unique proton conductive and moldable supramolecular metallogel (CuA-Ox-gel) made upon mixing at room temperature well-defined stock solutions of Cu(OAc)(2). H2O and oxalic acid dehydrate was found to have self-healing properties. Remarkably, the system also displayed an unprecedented ability to impart self-healing properties to other gel networks lacking this capacity. A self-healed CuA-Ox metallogel was found to have essentially the same nanofibrillar morphology, thermal stability, rheological properties, and conductivity as the freshly prepared sample. The discovery also allowed the fabrication of self-healing conductive composites containing conductive carbonaceous materials. Overall, this work serves as a proof of concept for the transfer of self-healing properties between completely different gel networks.

}, issn = {0897-4756}, doi = {10.1021/acs.chemmater.6b01144}, author = {Feldner, Tobias and Haering, Marleen and Saha, Subhadeep and Esquena, Jordi and Banerjee, Rahul and Diaz, David Diaz} } @article {43635, title = {Temperature dependent Raman spectroscopy of electrochemically exfoliated few layer black phosphorus nanosheets}, journal = {RSC Advances}, volume = {6}, year = {2016}, month = {AUG}, abstract = {The present investigation deals with temperature dependant Raman spectroscopy of electrochemically exfoliated few layer black phosphorus nanosheets. The temperature dependent study illustrates that softening of the A(g)(1), B-2g and A(g)(2) modes occurs as the temperature increases from 78 K to 573 K. The calculated temperature coefficients for the A(g)(1), B-2g and A(g)(2) modes were found to be -0.028 cm(-1) K-1, -0.028 cm(-1) K-1 and -0.018 cm(-1) K-1 respectively. The observed phenomenon can be utilized for characterizing other emerging two-dimensional inorganic layered materials with atomic thickness.}, doi = {10.1039/c6ra15996f}, author = {Pawbake, Amit S. and Erande, Manisha B. and Jadkar, Sandesh R. and Late, Dattatray J.} } @article {43009, title = {Thermal stimuli-responsive behavior of pyrene end-functionalized PDMS through tunable P{\textendash}P interactions}, journal = {Journal of Polymer Science Part B-Polymer Physics}, volume = {54}, year = {2016}, month = {JAN}, pages = {159-168}, abstract = {

Pyrene end-functionalized, telechelic poly(dimethyl siloxane) (PDMS) materials were synthesized and their response to different thermal stimuli was evaluated. The incorporation of pyrene end groups introduces strong pi-pi interactions that facilitated a broad range of thermally responsive properties, in some circumstances forming pyrene nanocrystals that serve as physical crosslinks leading to elastic materials. By synthesizing different chain lengths, samples exhibiting a 7 orders of magnitude change in storage modulus in response to thermal stimuli were produced by modifying only the end-groups (0.6 wt \% of all polymer segments). Repeated thermal cycling during rheological experiments revealed that pi-pi interaction and crystallization/melting kinetics of pyrene chain-ends plays a key role in their thermal responsiveness. The properties of these materials were tuned by adding free pyrene, neat PDMS, or graphene oxide (GO) nanoparticles, making them attractive for many applications (e.g., tunable damping materials, heat/light sensors, conductive gels, or light repositionable adhesives). For example, nanocomposites containing 1 wt \% GO caused the melting temperature for pyrene crystal domains to more than double, and even induced pyrene end-group crystallization in samples that did not exhibit crystals in neat form. It is hypothesized that these features originate from pi-pi interactions between pyrene ends and GO surfaces. (C) 2015 Wiley Periodicals, Inc.

}, doi = {10.1002/polb.23805}, author = {Ha, Heonjoo and Shanmuganathan, Kadhiravan and Fei, Yunping and Ellison, Christopher J.} } @article {43447, title = {Understanding the role of Keggin type heteropolyacid catalysts for glycerol acetylation using toluene as an entrainer}, journal = {Applied Catalysis A-General}, volume = {527}, year = {2016}, month = {OCT}, pages = {9-18}, abstract = {The heterogeneously catalyzed esterification (acetylation) of glycerol toward triacetin in batch mode in presence of toluene as entrainer was studied. Silicotungstic acid, tungstophosphoric acid and phosphomolybdic acid as heteropolyacids (HPAs) supported on silica, alumina or silica-alumina were used as catalysts. The course of the reaction was found to be very sensitive to the nature of the HPA as well as the support. Solid characterization by Raman spectroscopy, XRD, and pyridine-FTIR revealed that only combinations of tungsten-based HPAs and silica support were able to preserve the structure of active component throughout the preparation process, which was essential to obtain active and selective catalysts. The interaction between HPA and support was decisive for stability and dispersion of the catalytically active species. With the best performing catalyst H4SiW12O40/SiO2, selectivity to triacetin reached 71\% at complete conversion within 24h. The high selectivity to triacetin is attributed the Brensted acidic sites originated from stabilized Keggin structure and continuous removal of water during course of reaction. Toluene is able to form azeotropic mixtures with water and acetic acid and keeps the reaction temperature below the boiling point of acetic acid. Thus, water-free reaction conditions can be established. The catalyst was reusable; however, the activity and selectivity towards triacetin slightly decreased in a repetition run due to loss of active sites. (C) 2016 Elsevier B.V. All rights reserved.}, doi = {10.1016/j.apcata.2016.08.016}, author = {Kale, S. S. and Armbruster, U. and Eckelt, R. and Bentrup, U. and Umbarkar, Shubhangi B.} } @article {43937, title = {Influences of functionalized nanoclays on morphology and mechanical properties of polyvinyl alcohol based composites by twin-screw extruder}, journal = {Polymer-Plastics Technology and Engineering}, volume = {56}, year = {2017}, month = {MAR}, type = {Article}, abstract = {Polyvinyl alcohol (PVA) based nanocomposites filled with different weight percentage of functionalized nanoclays were prepared by melt processing with a twin-screw extruder. The effective incorporation of amine modified bentonite nanoclays (AMB) in the PVA matrix leads to increase in thermal stability, stress-strain properties. The effect of addition of functionalized nanoclays in PVA matrix exhibits intercalated nanocomposite structure. The thermal decomposition (Td) temperature of the composites increases up to 30 {\textdegree}C, than pristine PVA. The morphology influences were studied by TEM. These clay nanocomposite films could be useful for wound dressing material and for enhancing the moisture absorbance properties.}, doi = {10.1080/03602559.2016.1236390}, author = {Rajeswari, B. and Malarvizhi, N. and Elumalai, Deenadayalan and Jaisankar, Sellamuthu N.} } @article {42995, title = {Molecular motifs for additives that retard PEO crystallization}, journal = {Polymer Engineering \& Science}, volume = {57}, year = {2017}, month = {AUG}, pages = {857-864}, type = {Article}, abstract = {

We investigate the influence of several bifunctional phenol additives (resorcinol: RES, hydroquinone: HYD, p-hydroxybenzoic acid: PHBA, and p-nitrophenol: PNP) on the crystallization of matrix polymer, polyethyleneoxide. We employ solid state Nuclear Magnetic Resonance spectroscopy (NMR), Differential Scanning Calorimetry (DSC), optical microscopy, and Small Angle X-ray Scattering (SAXS) to investigate crystallization of the additivated PEO and compare with Density Functional Theory (DFT) calculations of additive-PEO interactions. Additive-polymer interactions are a function of the functional groups on the additive. Temperature-dependent spherulitic growth rate measurements from optical microscopy and SAXS lamellar long spacings indicate a distinct trend in the effect of additives on PEO crystallization. Change in PEO crystallization is most pronounced with PNP, followed by PHBA and finally RES and HYD. This trend correlates qualitatively with the binding energies of additive-PEO interactions from DFT studies. Our results suggest that DFT calculations might be a useful screening tool to evaluate the influence of additives on polymer crystallization. POLYM. ENG. SCI., 2016. {\textcopyright} 2016 Society of Plastics Engineers

}, doi = {10.1002/pen.24462}, author = {Shrivastava, Sudhakar Dinesh and Eldho, Kavalakal Mathai and Rajamohanan, P. R. and Ajithkumar, Thalasseril G. and Vanka, Kumar and Kumaraswamy, Guruswamy} } @article {43383, title = {Optimal combinations of control strategies and cost-effective analysis for visceral leishmaniasis disease transmission}, journal = {PLoS ONE}, volume = {12}, year = {2017}, month = {MAR}, abstract = {Visceral leishmaniasis (VL) is a deadly neglected tropical disease that poses a serious problem in various countries all over the world. Implementation of various intervention strategies fail in controlling the spread of this disease due to issues of parasite drug resistance and resistance of sandfly vectors to insecticide sprays. Due to this, policy makers need to develop novel strategies or resort to a combination of multiple intervention strategies to control the spread of the disease. To address this issue, we propose an extensive SIR-type model for anthroponotic visceral leishmaniasis transmission with seasonal fluctuations mod-eled in the form of periodic sandfly biting rate. Fitting the model for real data reported in South Sudan, we estimate the model parameters and compare the model predictions with known VL cases. Using optimal control theory, we study the effects of popular control strategies namely, drug-based treatment of symptomatic and PKDL-infected individuals, insecticide treated bednets and spray of insecticides on the dynamics of infected human and vector populations. We propose that the strategies remain ineffective in curbing the disease individually, as opposed to the use of optimal combinations of the mentioned strategies. Testing the model for different optimal combinations while considering periodic seasonal fluctuations, we find that the optimal combination of treatment of individuals and insecticide sprays perform well in controlling the disease for the time period of intervention introduced. Performing a cost-effective analysis we identify that the same strategy also proves to be effi-cacious and cost-effective. Finally, we suggest that our model would be helpful for policy makers to predict the best intervention strategies for specific time periods and their appropriate implementation for elimination of visceral leishmaniasis.}, doi = {10.1371/journal.pone.0172465}, author = {Biswas, Santanu and Subramanian, Abhishek and Elmojtaba, Ibrahim M. and Chattopadhyay, Joydev and Sarkar, Ram Rup} } @proceedings {44477, title = {Facile one-pot hydrothermal approach for the preparation of CuO/rGO nanocomposites with different morphologies}, volume = {1953}, year = {2018}, month = {MAY}, publisher = {2nd International Conference on Condensed Matter and Applied Physics (ICC 2017)}, address = {Bikaner; India.}, abstract = {

Graphene-based metal oxides such as Cu2O, SnO2, CuO, Fe3O4, MnO2 are promising candidates for many applications because of their advantageous properties. Amongst all, CuO has been widely studied because of its excellent electrocatalytic activity. Although many methodologies have been developed for the synthesis of CuO/graphene nanostructures with different morphologies including nanorods, nanoparticles, nanosheets, flower, urchin; not many investigations have been done on one pot synthesis method for CuO/reduced graphene oxide (rGO) nanocomposites to achieve different morphologies. Therefore in the present work effort has been made to synthesize various CuO-rGO nanocomposites via surfactant (CTAB) assisted hydrothermal method. Detailed study was performed to monitor the effect of various reaction parameters like temperature, reaction time, reactant concentration on the synthesized nanocomposites. Several analytical tools, including XRD, SEM, FTIR and UV-Vis spectroscopy have been utilized to characterize the samples. XRD results showed formation of monoclinic structure of CuO along with presence of rGO. Calculated optical bandgap studies indicate decrease in the bandgap of synthesized CuO (Eg=4.5eV-4.34eV) with increase in temperature from 120{\textdegree}C to 180{\textdegree}C. Our results clearly demonstrate that reaction parameters play a key role to bring out the optical and morphological changes in the CuO-rGO nanocomposites.

}, doi = {10.1063/1.5032517}, author = {Ajit, Akshata V. and Gawli, Yogesh P. and Ethiraj, Anita Sagadevan} } @article {45440, title = {Ni-Catalyzed dimerization and hydroperfluoroarylation of 1,3-dienes}, journal = {Journal of Organic Chemistry}, volume = { 83 }, year = {2018}, month = {AUG}, pages = {9267-9277}, type = {Article}, doi = {10.1021/acs.joc.8b01266}, author = {Iwasaki, Takanori and Min, Xin and Fukuoka, Asuka and Zhu, Longzhi and Qiu, Renhua and Yang, Tao and Ehara, Masahiro and Sudalai, Arumugam and Kambe, Nobuaki} } @article {45523, title = {Structural characterization and magnetic properties of undoped and copper-doped cobalt ferrite nanoparticles prepared by the octanoate coprecipitation route at very low dopant concentrations}, journal = {RSC Advances}, volume = {8}, year = {2018}, month = {NOV}, pages = {38621-38630}, abstract = {Nanoparticles of undoped and copper-doped cobalt ferrite Co1-xCuxFe2O4 at very low dopant concentrations (x = 0; 0.02; 0.04; 0.06; 0.08) were successfully synthesized by pyrolysis of the corresponding hetero metal octanoate precursors obtained via coprecipitation using the octanoate ligand as precipitating agent. The precursors were then characterized by FTIR, ICP-AES and TG-DTA analyses and the results reveal the formation of a copper-cobalt-iron hydroxooctanoate represented by the formula [Co1-xCuxFe2(C8H15O2)6(OH)2{\textperiodcentered}2H2O]. The decomposition products obtained upon pyrolysis in air at 400 {\textdegree}C for 3 h were characterized by FTIR, XRD, SEM, TEM, XPS and VSM analyses. FTIR and XRD analyses showed the formation of a single phase mixed spinel ferrite while TEM analysis showed that the particles have a spherical shape with a mean size of 20 nm and form spherical agglomerates with sizes reaching 500 nm in some cases as the SEM images show. The chemical states of the metallic species in the samples were revealed by XPS to be Cu2+, Co2+ and Fe3+. These results combined with XRD confirmed the mixed spinel structure, Co1-xCuxFe2O4 in which Cu2+ ions substitute Co2+ ions in tetrahedral sites for x lower than 0.06 and in octahedral sites for x between 0.06 and 0.08. Magnetic parameters such as saturation magnetization (Ms), coercivity (Hc), remanent magnetization (Mr), magnetocrystalline anisotropy constant (K) and reduced magnetization (Mr/Ms), obtained from magnetic hysteresis loops measured at room temperature, are in agreement with this mixed spinel structure and also indicate that these materials are ferromagnetic and could be good candidates for applications in biomedicine and in microwave devices. }, author = {Kamta Tedjieukeng, H.M. and Tsobnang, P.K. and Fomekong, R.L. and Etape, E.P. and Joy, P.A. and Delcorte, A. and Lambi, J.N.} } @article {46147, title = {Epoxidation of karanja (Millettia pinnata) oil methyl esters in the presence of hydrogen peroxide over a simple niobium-containing catalyst}, journal = {Catalysts}, volume = {9}, year = {2019}, month = {APR}, pages = {344}, type = {Article}, abstract = {

The synthesis, characterization and catalytic performance of a conceptually simple, novel NbOx-SiO2 catalyst are here described. The niobium(V)-silica catalyst was prepared starting from cheap and viable reactants, by alkaline deposition of NH4Nb(C2O4)(2)H2O in the presence of fructose as a stabilizer and subsequent calcination. The NbOx-SiO2 solid (0.95 Nb wt.\%) was tested in the liquid-phase epoxidation with aqueous hydrogen peroxide of methyl oleate, as a model substrate. It was then tested in the epoxidation of a mixture of methyl esters (FAMEs) obtained by transesterification with methanol and purification of karanja oil, extracted from the autochthonous Indian variety of Millettia pinnata tree. The catalyst showed a promising performance in terms of methyl oleate conversion (up to 75\%) and selectivity to epoxide (up to 82\%). It was then tested on the FAME mixture from karanja oil, where interesting conversion values were attained (up to 70\%), although with lower selectivities and yields to the mixture of desired epoxidized FAMEs. The solid withstood four catalytic cycles overall, during which a non-negligible surface reorganization of the Nb(V) sites was observed. However, this restructuring did not negatively affect the performance of the catalysts in terms of conversion or selectivity.

}, keywords = {epoxidation, fatty acid methyl esters, heterogeneous catalysis, Hydrogen peroxide, karanja oil, mesoporous silica catalyst, Millettia pinnata, niobium catalysts}, issn = {2073-4344}, doi = {10.3390/catal9040344}, author = {Scotti, Nicola and Ravasio, Nicoletta and Evangelisti, Claudio and Psaro, Rinaldo and Penso, Michele and Niphadkar, Prashant S. and Bokade, Vijay V. and Guidotti, Matteo} } @article {46320, title = {Mechanistic insights into the pathways of phenol hydrogenation on Pd nanostructures}, journal = {ACS Sustainable Chemistry \& Engineering}, volume = {7}, year = {2019}, month = {OCT}, pages = {17126-17136}, type = {Article}, abstract = {

Product selectivity in aqueous phase phenol hydrogenation on well-defined supported Pd nanostructures (spheres, cubes, and octahedra) was studied using defined experiments and density functional theory (DFT) simulations. On Pd spheres and octahedra, the reaction initially showed high selectivity (in the first 3 h, at 363 K and 5 bar H-2 pressure) toward the partially hydrogenated product cyclohexanone. On prolonged operation (\>20 h of reaction time), a shift in the product selectivity (up to 100\%) toward the completely hydrogenated product cyclohexanol was observed on Pd spheres and octahedra. In contrast, the reaction on Pd cubes, which only had {100} facets, showed a high selectivity (similar to 90\%) toward the product cyclohexanone even after 40 h, at the same reaction conditions. Since the {111} facets are expected to be the majority sites on a spherical particle, we attribute the selectivity trend observed on spherical Pd particles to be primarily controlled by the selectivity trend on the Pd{111} facets. This observation was further confirmed on performing the hydrogenation reaction on a mixture of Pd cube and Pd octahedron particles in a ratio of 25:75 (representing the site ratio of a spherical particle). DFT simulations provided a mechanistic insight into the reactivity of the two different facets ({100} and {111}) toward phenol hydrogenation. The calculations revealed that the selectivity significantly depended on the activation barriers involved in cyclohexanone hydrogenation on the Pd{111} facets (77 and 57 kJ/mol) as compared to those on the Pd{100} facets (97 and 101 kJ/mol).

}, keywords = {Cyclohexanol, cyclohexanone, facet-dependent reactivity, phenol hydrogenation}, issn = {2168-0485}, doi = {10.1021/acssuschemeng.9b03392}, author = {Porwa, Govind and Gupta, Shelaka and Sreedhala, S. and Elizabeth, Joes and Ithan, Tuhin Suvra and Haider, M. Ali and Vinod, C. P.} } @article {46752, title = {Antibacterial properties of glycosylated surfaces: variation of the glucosidal moiety and fatty acid conformation of grafted microbial glycolipids}, journal = {Molecular Systems Design \& Engineering}, volume = {5}, year = {2020}, month = {AUG}, pages = {1307-1316}, type = {Article}, abstract = {

Glycosylated surfaces can display antimicrobial properties. It has been shown that sophorolipids can be used to develop biocidal coatings against Gram-positive and Gram-negative bacteria, but with a limited efficiency so far. Therefore, it appears necessary to further investigate the surface antibacterial activity of a broader set of structurally related glycolipids. The present work explores the influence of the glucosidic moiety (gluco-, sophoro-, cellobio-) and the fatty acid backbone (saturated,cisortransmonounsaturated). We show that the fatty acid backbone plays an important role:cisderivative of sophorolipids (SL) grafted onto model gold surfaces has better biocidal properties than saturated (SL0) andtransmonounsaturated (SLt) molecules, which appear to be inefficient. The number of glucose units is also a key factor: a one-third decrease in antibacterial activity is observed when having one glucose unit (GL) compared to two (SL). Sugar acetylation (SLa) does not seem to have an impact on the biocidal properties of surfaces. These results are not limited to sophorolipids, with cellobioselipids (CL) leading to similar antibacterial observations.

}, issn = {2058-9689}, doi = {10.1039/d0me00059k}, author = {Valotteau, Claire and Roelants, Sophie L. K. V. and Dhasaiyan, Prabhu and Zibek, Susanne and Guenther, Michael and Soetaert, Wim and Everaert, Bernd and Pradier, Claire-Marie and Babonneau, Florence and Baccile, Niki and Humblot, Vincent} } @article {47014, title = {Antidiabetic activity of dihydropyrimidine scaffolds and structural insight by single crystal x-ray studies}, journal = {Medicinal Chemistry}, volume = {16}, year = {2020}, month = {JAN}, pages = {996-1003}, type = {Article}, abstract = {

Background: This research project is designed to identify the anti-diabetic effects of the newly synthesized compounds to conclude the perspective of consuming one or more of these new synthetic compounds for diabetes management. Introduction: A series of dihydropyrimidine (DHPM) derivative bearing electron releasing and electron-withdrawing substituent{\textquoteright}s on phenyl ring (a-j) were synthesized and screened for antihyperglycemic(anti-diabetic) activity on streptozotocin (STZ) induced diabetic rat model. The newly synthesized compounds were characterized by using FT-IR, melting point, H-1 and C-13 NMR analysis. The crystal structure and supramolecular features were analyzed through single-crystal X-ray study. Anti-diabetic activity testing of newly prepared DHPM scaffolds was mainly based on their relative substituent on the phenyl ring along with urea and thiourea. Among the synthesized DHPM scaffold, the test compound c having chlorine group on phenyl ring at the ortho position to the hydropyrimidine ring with urea and methyl acetoacetate derivative shows moderate lowering of glucose level. However, the title compounds methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimi dine-5-carboxylate(g) and ethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydroprimidine- 5-carboxylate(h) having methoxy and ethoxy substituents on phenyl ring show significant hypoglycemic activity compared to the remaining compounds from the Scheme 1. Methods: The experimental rat models for the study were divided into 13 groups (n = 10); group 1 animals were treated with 0.5\% CMC (0.5mL) (vehicle); group 2 were considered the streptozotocin (STZ)/nicotinamide diabetic control group (DC) and untreated, group 3 diabetic animals were administered with gliclazide 50 mg/kg and act as a reference drug group. The remaining groups of the diabetic animals were administered with the newly synthesized dihydropyrimidine compounds in a single dose of 50 mg/kg orally using the oral gavage, daily for 7 days continuously. The blood glucose level was measured before and 72 hrs after nicotinamide-STZ injection, for confirmation of hyperglycemia and type 2 diabetes development. Results: Blood glucose levels were significantly (p\<0.05) reduced after treatment with these derivatives. The mean percentage reduction for gliclazide was 50\%, while that of synthesized compounds were approximately 36\%. Conclusion: Our result suggests that the synthesized new DEEM derivative containing alkoxy group on the phenyl ring shows a significant lowering of glucose level compared to other derivatives.

}, keywords = {anti-Diabetic, blood glucose levels, dihydropyrimidine, hypoglycemic activity, Streptozotocin, type 2 diabetes mellitus}, issn = {1573-4064}, doi = {10.2174/1573406416666191227123048}, author = {Bairagi, Keshab M. and Younis, Nancy S. and Emeka, Promise M. and Sangtani, Ekta and Gonnade, Rajesh G. and Venugopala, Katharigatta N. and Alwassil, I. Osama and Khalil, Hany E. and Nayak, Susanta K.} } @article {46909, title = {Influence of fluorine substitution on the molecular conformation of 3 {\textquoteleft}-deoxy-3 {\textquoteleft}-fluoro-5-methyluriaine}, journal = {Acta Crystallographica Section C-Structural Chemistry}, volume = {76}, year = {2020}, month = {APR}, pages = {346+}, type = {Article}, abstract = {

{Fluorine substitutions on the furanose ring of nucleosides are known to strongly influence the conformational properties of oligonucleotides. In order to assess the effect of fluorine on the conformation of 3{\textquoteright}-deoxy-3{\textquoteright}-fluoro-5-methyluridine (T-R(F)), C-10 H13FN2O5, we studied its stereochemistry in the crystalline state using X-ray crystallography. The compound crystallizes in the chiral orthorhombic space group P2(1)2(1)2(1) and contains two symmetry-independent molecules (A and B) in the asymmetric unit. The furanose ring in molecules A and B adopts conformations between envelope (E-2, 2{\textquoteright}-endo

}, keywords = {crystal structure, fluoro nucleoside, pseudorotation parameter, sugar puckering, uridine}, issn = {2053-2296}, doi = {10.1107/S2053229620003083}, author = {Aher, Manisha N. and Erande, Namrata D. and Kumar, Vaijayanti A. and Fernandes, Moneesha and Gonnade, Rajesh G.} } @article {46999, title = {Methoxymethyl threofuranosyl thymidine (4 {\textquoteleft}-MOM-TNA-T) at the T7 position of the thrombin-binding aptamer boosts anticoagulation activity, thermal stability, and nuclease resistance}, journal = {ACS Omega}, volume = {5}, year = {2020}, month = {JAN }, pages = {498-506}, type = {Article}, abstract = {

The synthesis of 4{\textquoteright}-methoxymethyl threofuranosyl (4{\textquoteright}-MOM-TNA) thymidine and derived oligomers of the G-rich thrombin-binding aptameric (TBA) sequence is reported. The G-quadruplex stability, anticoagulation activity, and the enzymatic stability of these oligomers bearing the 2{\textquoteright}-3{\textquoteright}-phosphodiester backbone as single substitutions in the loop regions are studied. Amongst all the oligomers, TBA-7T bearing the 4{\textquoteright}-MOM-TNA unit at the T7 position formed a quadruplex with the highest thermal stability. It also resulted in enhanced anticlotting activity that allowed a one-third reduction in the dose, relative to TBA. Further, TBA-7T exhibited enhanced nuclease resistance properties to both endo- and exonucleases.

}, issn = {2470-1343}, doi = {10.1021/acsomega.9b03042}, author = {Varada, Manojkumar and Aher, Manisha and Erande, Namrata and Kumar, Vaijayanti A. and Fernandes, Moneesha} } @article {46897, title = {Solid catalysts for conversion of furfural and its derivatives to alkanediols}, journal = {Catalysis Reviews-Science and Engineering}, volume = {62}, year = {2020}, month = {OCT }, pages = {566-606}, type = {Review}, abstract = {

Alkanediols with five and six carbon atoms (1,2- \& 1,5-pentanediols and 1,2- \& 1,6-hexanediols, respectively) are an important class of industrial chemicals having wide application. Their production from lignocellulosic biomass-derived furfural and its derivatives using solid catalysts is a sustainable and attractive approach. Several bifunctional catalysts with metal (for hydrogenation/hydrogenolysis) and acid/base (for ring opening) functionalities have been reported. Effective and selective conversion of furfurals to a desired diol is still a challenge. This review discusses the recent advances in catalyst development for pentane- and hexanediols. The reaction pathways, active sites, and possible reaction mechanisms over the solid catalysts are discussed. A comparative catalytic activity data of the known catalysts are reported.

}, keywords = {5-hydroxymethylfurfural (HMF), Alkanediol, furfural (FAL), hexanediol, pentanediol, solid catalyst}, issn = {0161-4940}, doi = {10.1080/01614940.2020.1744327, Early Access Date = APR 2020}, author = {Enjamuri, Nagasuresh and Darbha, Srinivas} } @article {47745, title = {Biological synthesis of alpha-Ag2S composite nanoparticles using the fungus Humicola sp. and its biomedical applications}, journal = {Journal of Drug Delivery Science and Technology}, volume = {66}, year = {2021}, month = {DEC}, pages = {102770}, type = {Article}, abstract = {Synthesis of alpha-Ag2S (silver sulfide) is a highly challenging task, usually attempted using synthetic, hazardous chemical processes. This report puts efforts to exploring microbial-based eco-friendly alternatives. A facile, onepot biological method for the synthesis of alpha-Ag2S composite nanoparticles (NPs) in an aqueous medium at ambient conditions was established. As prepared alpha-Ag2S composite NPs were efficiently produced from precursors silver nitrate and sodium sulfite. The extracellular biomolecules produced by Humicola sp. reduced the precursor solution and at the same time it capped the formed Ag2S NPs. The characterization performed by different techniques revealed excellent optical, morphological, and structural properties (size, shape distribution, and crystallinity) of the alpha-Ag2S NPs. The change in color from colorless to dark brown indicated the formation of alpha-Ag2S, which was further confirmed by fluorescence and UV-Visible spectroscopy, showing a sharp peak at 410 nm. Morphological analysis of alpha-Ag2S NPs confirmed the spherical shape, and narrow size distribution. alpha-Ag2S NPs were found to be potent in antimicrobial applications owing to their high dispersibility in water and capping by extracellular biomolecules secreted by Humicola sp. The anti-cancer activity for alpha-Ag2S performed using human breast cancer cell line (ZR-75-1) and human Burkitt{\textquoteright}s lymphoma cancer (Daudi). The biocompatibility test was performed using human peripheral blood mononuclear cells (PBMCs) for alpha-Ag2S NPs. The anti-leishmania activity was also determined for alpha Ag2S NPs in-vitro using the standard anti-promastigote protocol (Leishmania donovani promastigotes). This extracellular system is an economically and environmentally benign route for the biosynthesis of alpha-Ag2S NPs having desired surface, structure and biomedical properties.}, keywords = {Cytotoxicity, Fungus, Hemolysis, Humicolasp, Silver sulfide(alpha-Ag2S)}, issn = {1773-2247}, doi = {10.1016/j.jddst.2021.102770}, author = {Syed, Asad and Saedi, Marzouq Hussain Al and Bahkali, Ali H. and Elgorban, Abdallah M. and Kharat, Maheshkumar and Pai, Kalpana and Ghodake, Gajanan and Ahmad, Absar} } @article {47045, title = {Chemistry, anti-diabetic activity and structural analysis of substituted dihydropyrimidine analogues}, journal = {Journal of Molecular Structure}, volume = {1227}, year = {2021}, month = {MAR }, pages = {129412}, type = {Article}, abstract = {

In an effort to identify an anti-diabetic agent, a series of methyl/ethyl 4-(hydroxyphenyl)-6-methyl-2-oxo/thioxo-1,2,3,4 tetrahydropyrimidine-5-carboxylate analogues (4a-h) have been synthesized, purified, and characterized by using Fourier-Transform Infrared Spectroscopy (FT-IR) and NMR (H-1 and C-13). The synthesized compounds were screened for anti-hyperglycemic activity using Streptozotocin (STZ) induced diabetic rat model. The anti-hyperglycemic activity of dihydropyrimidine (DHPM) compound is mainly analyzed with the variation of substituents present on the phenyl ring and urea/thiourea group on pharmacophoric features. Further, the crystal structure and supramolecular characteristics of two compounds 4c and 4f were analyzed through a single-crystal X-ray method and the Hirshfeld Surface Analysis, which shows hydrogen bonding through N-H center dot center dot center dot O and N-H center dot center dot center dot S interactions with the formation of ring motif in the crystal structure. It is interesting to note that among the title compounds, the 4a, 4e, 4f, and 4g significantly displayed a better hypoglycemic effect in vivo rat model study. (C) 2020 Elsevier B.V. All rights reserved.

}, keywords = {Dihydropyrimidine (DHPM), Hypoglycemia, Streptozotocin (STZ), Type-2 diabetes mellitus (T2DM)}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2020.129412}, author = {Bairagi, Keshab M. and Younis, Nancy Safwat and Emeka, Promise Madu and Venugopala, Katharigatta N. and Alwassil, I, Osama and Khalil, Hany Ezzat and Sangtani, Ekta and Gonnade, Rajesh G. and Mohanlall, Viresh and Nayak, Susanta K.} } @article {47700, title = {Cotton fabric decorated with manganese oxide nanorods as a supercapacitive flexible electrode for wearable electronics}, journal = {Applied Surface Science}, volume = {568}, year = {2021}, month = {DEC 1}, pages = {150968}, type = {Article}, abstract = {We present the fabrication (using a hydrothermal process) and the properties of wearable fabrics decorated with ultrathin manganese oxide (MnO2) nanorods for supercapacitor applications. The superior mechanical durability of the supercapacitor was confirmed by cyclic voltammetry (CV) curves, which showed little change during 1000 bending cycles. The pseudocapacitive properties of the ultrathin MnO2 nanorods were confirmed by recording the CV curves at various scan rates. The galvanostatic charge-discharge curves at various specific currents confirmed the pseudocapacitance of MnO2. The ultrathin MnO2 nanorods exhibited a superior capacitance of 508 F.g(-1) and an energy density of 35.3 Wh.kg(-1). The MnO2 electrode with optimal properties demonstrated stable long-term cycling performance with 90\% retention after 10,000 galvanostatic cycles.}, keywords = {Cotton fabric, Manganese oxide, Ultrafine nanostructures, Wearable supercapacitors}, issn = {0169-4332}, doi = {10.1016/j.apsusc.2021.150968}, author = {Samuel, Edmund and Joshi, Bhavana and Kim, Yongil and Park, Chanwoo and Aldalbahi, Ali and El-Newehy, Mohamed and Lee, Hae-Seok and Yoon, Sam S.} } @article {47424, title = {Hydrogenolysis of glycerol in an aqueous medium over Pt/WO3/zirconium phosphate catalysts studied by H-1 NMR spectroscopy}, journal = {New Journal of Chemistry}, volume = {45}, year = {2021}, month = {MAR}, pages = {5013-5022}, type = {Article}, abstract = {

Bifunctional Pt/WO3/zirconium phosphate catalyzes the liquid-phase hydrogenolysis of glycerol in an aqueous medium. H-1 NMR spectroscopy (solvent suppression pulse program) is employed to monitor this reaction. Propanediols (1,3 + 1,2-PDO) formed as the major product along with propanols (1- and 2-POs) as the minor product. A synergistic enhancement in glycerol conversion and selectivity to 1,3-PDO was observed when both Pt and WO3 were present in the catalyst. A volcano-shape variation of catalytic activity with W content was observed. A catalyst with 8 wt\% W and 1 wt\% Pt exhibited the highest selective hydrogenolysis performance (glycerol conversion = 92.3\% and total PDOs selectivity = 45.9\% and 1,3-PDO selectivity = 20.8\% at 200 degrees C). Dispersed Pt in contact with polytungstate-type WO3 species was found to be the active catalytic site. H-1 NMR spectroscopy is demonstrated as an attractive technique to quantify the products of a glycerol hydrogenolysis reaction.

}, issn = {1144-0546}, doi = {10.1039/d0nj05557c}, author = {Bhowmik, Susmita and Enjamuri, Nagasuresh and Darbha, Srinivas} } @article {47346, title = {Rapid and accurate nucleobase detection using FnCas9 and its application in COVID-19 diagnosis}, journal = {Biosensors \& Bioelectronics}, volume = {183}, year = {2021}, month = {JUL }, pages = {113207}, type = {Article}, abstract = {

Rapid detection of DNA/RNA pathogenic sequences or variants through point-of-care diagnostics is valuable for accelerated clinical prognosis, as witnessed during the recent COVID-19 outbreak. Traditional methods relying on qPCR or sequencing are tough to implement with limited resources, necessitating the development of accurate and robust alternative strategies. Here, we report FnCas9 Editor Linked Uniform Detection Assay (FELUDA) that utilizes a direct Cas9 based enzymatic readout for detecting nucleobase and nucleotide sequences without transcleavage of reporter molecules. We also demonstrate that FELUDA is 100\% accurate in detecting single nucleotide variants (SNVs), including heterozygous carriers, and present a simple web-tool JATAYU to aid end-users. FELUDA is semi-quantitative, can adapt to multiple signal detection platforms, and deploy for versatile applications such as molecular diagnosis during infectious disease outbreaks like COVID-19. Employing a lateral flow readout, FELUDA shows 100\% sensitivity and 97\% specificity across all ranges of viral loads in clinical samples within 1hr. In combination with RT-RPA and a smartphone application True Outcome Predicted via Strip Evaluation (TOPSE), we present a prototype for FELUDA for CoV-2 detection closer to home.

}, keywords = {CRISPRDx, FELUDA, FnCas9, LFA, SARS-CoV2, SNV detection}, issn = {0956-5663}, doi = {10.1016/j.bios.2021.113207}, author = {Azhar, Mohd and Phutela, Rhythm and Kumar, Manoj and Ansari, Asgar Hussain and Rauthan, Riya and Gulati, Sneha and Sharma, Namrata and Sinha, Dipanjali and Sharma, Saumya and Singh, Sunaina and Acharya, Sundaram and Sarkar, Sajal and Paul, Deepanjan and Kathpalia, Poorti and Aich, Meghali and Sehgal, Paras and Ranjan, Gyan and Bhoyar, Rahul C. and Singhal, Khushboo and Lad, Harsha and Patra, Pradeep Kumar and Makharia, Govind and Chandak, Giriraj Ratan and Pesala, Bala and Chakraborty, Debojyoti and Maiti, Souvik and Indian CoV2 Genomics Genetic Epide} } @article {47699, title = {Synthesis and biological evaluation of hoshionolactam-based compounds}, journal = {European Journal of Organic Chemistry}, volume = {2021}, year = {2021}, month = {APR }, pages = {2212-2218}, type = {Article}, abstract = {In search of novel antitrypanosomal agents based on hoshinolactam (IC50=3.9 nM), we disclose the synthesis and biological evaluations of 14 different analogues of the natural product using combinations of different acids and lactams. Antitrypanosomal activity assays revealed that the synthesized analogues were less potent than the parent natural product.}, keywords = {Hoshinolactam, Ozonolysis, Parasitic diseases, Trypanosoma}, issn = {1434-193X}, doi = {10.1002/ejoc.202001588}, author = {Jachak, Gorakhnath R. and Elizebath, Drishya and Shukla, Anurag and Shanmugam, Dhanasekaran and Reddy, D. Srinivasa} } @article {47743, title = {Alpha Au2S nanoparticles: fungal-mediated synthesis, structural characterization and bioassay}, journal = {Green Chemistry Letters and Reviews}, volume = {15}, year = {2022}, month = {JAN }, pages = {59-68}, type = {Article}, abstract = {Luminescent nanoparticles synthesized via bio-based protocols that generate nanoparticles having different chemical compositions along with other functionalities (size and morphology) have received huge attention. We have focused our research on gold sulfide nanoparticles (Au2S NPs) and have biosynthesized these NPs using the fungus Humicola sp. The nanoparticles were characterized by Transmission Electron Microscopy, which showed spherical morphology of Au2S. UV-Visible-NIR spectrophotometry, luminescence spectrophotometry, Selected Area Electron Diffraction, Energy Dispersive Analysis of X-rays, and X-ray diffraction were performed. FTIR confirmed that the fungal metabolites including biomolecules secreted in the reaction medium are primarily responsible for nanoparticle synthesis and stabilization. The fungus reduced the precursor solution (HAuCl4 and Na2SO3) and at the same time capped them with secreted biomolecules. The anti-leishmanial activity of Au2S NPs was determined against L. donovani promastigote (Ag83 strain). Au2S NPs displayed less cytotoxicity towards both normal and cancer (Daudi, ZR-75-1) cell lines. Hemocompatibility was determined via hemolysis assays. This novel fungal-based system demonstrates an economical and environmentally benign process for biosynthesis of Au2S nanoparticles which may find application in bioimaging and labeling studies.}, keywords = {Biosynthesis, Cytotoxicity, Gold sulfide, Hemolysis, humicola sp, promastigote}, issn = {1751-8253}, doi = {10.1080/17518253.2021.1999509}, author = {Syed, Asad and Al Saedi, Marzouq H. and Bahkali, Ali H. and Elgorgan, Abdallah M. and Kharat, Mahesh and Pai, Kalpana and Pichtel, John and Ahmad, Absar} } @article {47766, title = {Alternative splicing modulation mediated by G-quadruplex structures in MALAT1 lncRNA}, journal = {Nucleic Acids Research}, volume = {50}, year = {2022}, month = {JAN}, pages = {378-396}, type = {Article}, abstract = {MALAT1, an abundant lncRNA specifically localized to nuclear speckles, regulates alternative-splicing (AS). The molecular basis of its role in AS remains poorly understood. Here, we report three conserved, thermodynamically stable, parallel RNAG-quadruplexes (rG4s) present in the 3{\textquoteright} region of MALAT1 which regulates this function. Using rG4 domain-specific RNA-pull-down followed by mass-spectrometry, RNA-immuno-precipitation, and imaging, we demonstrate the rG4 dependent localization of Nucleolin (NCL) and Nucleophosmin (NPM) to nuclear speckles. Specific G-to-A mutations that abolish rG4 structures, result in the localization loss of both the proteins from speckles. Functionally, disruption of rG4 in MALAT1 phenocopies NCL knockdown resulting in altered pre-mRNA splicing of endogenous genes. These results reveal a central role of rG4s within the 3{\textquoteright} region of MALAT1 orchestrating AS.}, issn = {0305-1048}, doi = {10.1093/nar/gkab1066}, author = {Ghosh, Arpita and Pandey, Satya Prakash and Ansari, Asgar Hussain and Sundar, Jennifer Seematti and Singh, Praveen and Khan, Yasmeen and Ekka, Mary Krishna and Chakraborty, Debojyoti and Maiti, Souvik} } @article {48020, title = {C-O hydrogenolysis of C3-C4 polyols selectively to terminal diols over Pt/W/SBA-15 catalysts}, journal = {Catalysts}, volume = {12}, year = {2022}, month = {SEP}, pages = {1070}, type = {Article}, abstract = {

Pt/W/SBA-15 catalysts (with Pt-loading = 0.5-4 wt\% and W-loading = 1 wt\%) prepared by the sequential impregnation method were evaluated for selective C-O cleavage of erythritol and glycerol in an aqueous medium. The Pt and W particles dispersed on SBA-15 approached close proximity at higher Pt loadings and afforded synergistic enhancement in C-O hydrogenolysis activity/selectivity. 1,4-Butanediol yields of 30.9\% (at 190 degrees C, 50 bar H-2 and 24 h) and 1,3-propanediol yields of 34.4\% (at 190 degrees C, 50 bar H-2 and 12 h of reaction) were obtained over these catalysts. Pt nanoparticles (facilitating dissociative H-2 adsorption and spillover) and W (present as acidic oligomeric WOx species; activating and coordinating the polyol via 1 degrees-OH group) worked in tandem for the selective hydrogenolysis of polyols yielding terminal diols of industrial demand.

}, keywords = {diol, Erythritol, Glycerol, Hydrodeoxygenation, Pt, SBA-15, W}, doi = {10.3390/catal12091070}, author = {Bhowmik, Susmita and Enjamuri, Nagasuresh and Marimuthu, Banu and Darbha, Srinivas} } @article {48233, title = {Comparative analysis and structural modeling of elaeis oleifera FAD2, a fatty acid desaturase involved in unsaturated fatty acid composition of american oil palm}, journal = {Biology-Basel}, volume = {11}, year = {2022}, month = {APR}, pages = {529}, type = {Article}, abstract = {

Simple Summary Palm oil has become the world{\textquoteright}s most important vegetable oil in terms of production quantity, and its overall demand is exponentially growing with the global population. The fatty acid composition and particularly the oleic/linoleic acid ratio are major factors influencing palm oil quality. In this study, we focused on FAD2, a fatty acid desaturase enzyme involved in the desaturation and conversion of oleic acid to linoleic acid in Elaeis oleifera, identified through in silico annotation analysis. Our phylogenetic and comparative studies revealed two SNP markers, SNP278 and SNP851, significantly correlated with the oleic/linoleic acid contents. Our study provides fundamental insights into the mechanism of fatty acids synthesis in oil palm and could support the application of molecular biology techniques to enhance the enzymatic activity and substrate affinity of EoFAD2. American oil palm (Elaeis oleifera) is an important source of dietary oil that could fulfill the increasing worldwide demand for cooking oil. Therefore, improving its production is crucial and could be realized through breeding and genetic engineering approaches aiming to obtain high-yielding varieties with improved oil content and quality. The fatty acid composition and particularly the oleic/linoleic acid ratio are major factors influencing oil quality. Our work focused on a fatty acid desaturase (FAD) enzyme involved in the desaturation and conversion of oleic acid to linoleic acid. Following the in silico identification and annotation of Elaeis oleifera FAD2, its molecular and structural features characterization was performed to better understand the mechanistic bases of its enzymatic activity. EoFAD2 is 1173 nucleotides long and encodes a protein of 390 amino acids that shares similarities with other FADs. Interestingly, the phylogenetic study showed three distinguished groups where EoFAD2 clustered among monocotyledonous taxa. EoFAD2 is a membrane-bound protein with five transmembrane domains presumably located in the endoplasmic reticulum. The homodimer organization model of EoFAD2 enzyme and substrates and respective substrate-binding residues were predicted and described. Moreover, the comparison between 24 FAD2 sequences from different species generated two interesting single-nucleotide polymorphisms (SNPs) associated with the oleic/linoleic acid contents.

}, keywords = {FAD2, Fatty acids, in silico annotation, linoleic acid ratio, oil palm, oleic, SNP, structural modeling}, doi = {10.3390/biology11040529}, author = {Ben Ayed, Rayda and Chirmade, Tejas and Hanana, Mohsen and Khamassi, Khalil and Ercisli, Sezai and Choudhary, Ravish and Kadoo, Narendra and Karunakaran, Rohini} } @article {47764, title = {Different mechanical responses of dimorphic forms of anthracene schiffbase crystal}, journal = {Journal of Molecular Structure}, volume = {1252}, year = {2022}, month = {MAR}, pages = {132182}, type = {Article}, abstract = {We obtained concomitant dimorphic forms of Anthracene Schiffbase (N-(anthracen-9-yl methylene)-2,5dichloroaniline) from hexane solvent. Two polymorphs can be differentiated by their morphology and mechanical properties. One form is long acicular type and elastically bendable while another form is block shaped and brittle in nature. Mechanical property is attributed to underlying crystal packing. Hirshfeld analysis and energy framework calculations were done to corroborate structure-property correlation of two forms (C) 2021 Elsevier B.V. All rights reserved.}, keywords = {Anthracene schiffbase, Dimorphs, Elasticity, mechanical properties}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2021.132182}, author = {Lakshmipathi, Madhumathi and Tothadi, Srinu and Emmerling, Franziska and Bhattacharya, Biswajit and Ghosh, Soumyajit} } @article {48412, title = {Electrospun zinc-manganese bimetallic oxide carbon nanofibers as freestanding supercapacitor electrodes}, journal = {International Journal of Energy Research}, volume = {46}, year = {2022}, month = {DEC}, pages = {22100-22112}, type = {Article}, abstract = {

Flexible, lightweight, and freestanding zinc-manganese oxide carbon nanofibers are promising materials for the fabrication of portable electronic devices. Composite nanofibers were synthesized using terephthalic acid and sodium dodecyl sulfate. Terephthalic acid improves the flexibility of the composite fibers and facilitates the diffusion of electrolytic ions. Meanwhile, sodium dodecyl sulfate aids to elevate the metal (zinc) oxide particles to the surface of the nanofibers during annealing. The texturing of the carbon nanofiber surface with ZnO enhances the electrochemical activity of the composite fibers. Parametric studies were conducted by varying the weight ratio of zinc and manganese acetates from zero to unity. The optimal case with a ratio of 0.75 produces specific capacitances of 1080 and 817 F center dot g(-1) at current densities of 1 and 10 A center dot g(-1), respectively, with a wide potential window of 1.6 V, indicating outstanding energy storage capabilities. The capacitance retention was 92\% after 10 000 galvanostatic charge-discharge cycles. The bending angle test confirmed the mechanical durability of the freestanding carbon nanofiber electrodes, and the corresponding change in the cyclic voltammetry curve was negligible.

}, keywords = {electrospinning, freestanding electrode, high-energy-density, supercapacitor, ZnMn2O4}, issn = {0363-907X}, doi = {10.1002/er.7719}, author = {Joshi, Bhavana and Samuel, Edmund and Kim, Yongil and Kim, Taegun and El-Newehy, Mohamed and Aldalbahi, Ali and Yoon, Sam S.} } @article {48210, title = {Improvement in oxygen evolution performance of NiFe layered double hydroxide grown in the presence of 1T-Rich MoS2}, journal = {ACS Applied Materials \& Interfaces}, volume = {14}, year = {2022}, month = {JUL}, pages = {31951-31961}, type = {Article}, abstract = {

NiFe layered double hydroxide (NiFe LDH) grown in the presence of MoS2 (rich in 1T phase) shows exceptional performance metrics for alkaline oxygen evolution reaction (OER) in this class of composites. The as-prepared NiFe LDH/MoS2 composite (abbreviated as MNF) exhibits a low overpotential (eta(10)) of 190 mV; a low Tafel slope of 31 mV dec(-1); and more importantly, a high stability in its performance manifested by the delivery of current output for 45 h. It is important to note that this could be achieved with an exceedingly low loading of 0.14 mg cm(-2). The mass activity of this composite (97 A g(-1)) is about 14 times greater than that of the conventional RuO2 (7 A g(-1) ) at eta = 200 mV. When normalized with respect to the total metal content, a mass activity of 1000 A g(-1) (eta = 300 mV) was achieved. Impedance analysis further reveals that the significant reduction in charge-transfer resistance and hence high current density (5 times greater as compared to NiFe LDH at eta = 300 mV) observed for MNF is associated with interfacial adsorption kinetics of intermediates (R-1). Significant enhancement in the intrinsic activity of MNF over LDH has been observed through normalization of current with the electrochemically active surface area. Computational studies suggest that the Ni centers in the composite act as the active sites for OER, which is well-corroborated with the observed postreaction appearance of Ni3+ species.

}, keywords = {Impedance, LDH-MoS2 hybrid electrocatalyst, mass activity, OER, overpotential}, issn = {1944-8244}, doi = {10.1021/acsami.2c06210}, author = {Chakraborty, Soumita and Marappa, Shivanna and Agarwal, Sakshi and Bagchi, Debabrata and Rao, Ankit and Vinod, Chathakudath P. and Peter, Sebastian C. and Singh, Abhishek and Eswaramoorthy, Muthusamy} } @article {48187, title = {Insights into active tungsten species on Pt/W/SBA-15 catalysts for selective hydrodeoxygenation of glycerol to 1,3-propanediol}, journal = {Molecular Catalysis}, volume = {531}, year = {2022}, month = {OCT}, pages = {112704}, type = {Article}, abstract = {

Diols are important class of industrial chemicals. Their synthesis from bio-resources (instead from fossil feed-stocks) is sustainable. In this study, we probed active tungsten species on Pt/W/SBA-15 catalysts for selective synthesis of 1,3-propanediol (1,3-PDO) from aqueous glycerol through a liquid-phase hydrodeoxygenation re-action. A synergistic enhancement in glycerol conversion and 1,3-PDO selectivity was observed when both Pt and W were present on the catalyst. A volcano-shape variation followed with a gradual increase in glycerol conversion and 1,3-PDO yield with W-loading (0.25-15 wt\%) was observed. Pt dispersion and acidity of the catalyst dis-played similar variations with the W-loading confirming their critical role in the reaction. Structure-function relationships inferred that oligomeric WOx with moderate Bro center dot nsted acidity (predominant at 1 wt\% W-loading) in contact with dispersed Pt are the active species for 1,3-PDO formation and crystalline WO3 with strong Bro center dot nsted acidity (prevalent above 4 wt\% W-loading) in association with Pt nanoparticles lead to 1-propanol formation.

}, keywords = {3-Propanediol, Active sites, Glycerol, Hydrodeoxygenation, Hydrogenolysis, Supported Pt-WO x}, issn = {2468-8231}, doi = {10.1016/j.mcat.2022.112704}, author = {Bhowmik, Susmita and Enjamuri, Nagasuresh and Sethia, Govind and Akula, Venugopal and Marimuthu, Banu and Darbha, Srinivas} } @article {48234, title = {SNP discovery and structural insights into OeFAD2 unravelling high oleic/linoleic ratio in olive oil}, journal = {Computational and Structural Biotechnology Journal}, volume = {20}, year = {2022}, month = {JUL}, pages = {1229-1243}, type = {Article}, abstract = {

Fatty Acid Desaturase 2 (FAD2), a key enzyme in the fatty acid biosynthesis pathway, is involved in the desaturation and conversion of oleic acid to linoleic acid. Therefore, it plays a crucial role in oleic/linoleic acid ratio and the quality of olive oil. DNA sequencing of 19 FAD2 genes from a set of olive oil varieties revealed several single-nucleotide polymorphisms (SNPs) and highlighted associations between some of the SNPs and saturated fatty acids contents. This was further confirmed by SNP-interaction and machine learning approach. Haplotype diversity analysis led to the discovery of three highly polymorphic SNPs and four haplotypes harboring differential oleic/linoleic acid ratios. Moreover, a combination of molecular modeling and docking experiments allowed a deeper and better understanding of the structure-function relationship of the FAD2 enzyme. Sequence patterns and variations involved in the regulation of the FAD2 activity were also identified. Furthermore, S82C and H213N substitutions in OeFAD2 make the Oueslati variety more interesting in terms of fatty acid profile and oleic acid level. (C) 2022 The Authors. Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology.

}, keywords = {docking, Fatty acid desaturase, Haplotype, machine learning, Oleic/linoleic acid ratio, Protein structure}, issn = {2001-0370}, doi = {10.1016/j.csbj.2022.02.028}, author = {Ben Ayed, Rayda and Moreau, Fabienne and Ben Hlima, Hajer and Rebai, Ahmed and Ercisli, Sezai and Kadoo, Narendra and Hanana, Mohsen and Assouguem, Amine and Ullah, Riaz and Ali, Essam A.} } @article {48140, title = {Wearable fabric supercapacitors based on CNTs and polyhedral ZnO with a wide potential window}, journal = {International Journal of Energy Research}, volume = {46}, year = {2022}, month = {MAY}, pages = {8186-8200}, type = {Article}, abstract = {

Wearable electronic devices such as health monitors, sensors, and e-skin can be powered by lightweight, high-power supercapacitors. Using a binder-free and low-temperature hydrothermal method, polyhedral ZnO nanoparticles were grown on carbon nanotube (CNT)-decorated cotton fabric, which is friendly to human skin and highly wearable, inexpensive, and thus commercially viable. The concentration of the starting material, zinc acetate, was varied to optimize the electrochemical performance. The evenly spaced polyhedral ZnO facilitated efficient permeation of the electrolyte into the active material. The fabric filaments were decorated with CNTs to enhance electron transfer and the overall electrochemical processes. The symmetric cell comprised of cotton fabric decorated with ZnO polyhedron/CNT showed no discernible change in the cyclic voltammetry curves even after 500 bending cycles, demonstrating the mechanical durability of the electrode. The potential window of 1.6 V using a Na2SO4/K2SO4 aqueous dual-ion electrolyte improved the long-term electrochemical stability and increased the energy storage capacity. The capacitance retention was 94\% after 5000 cycles at a current density of 1 A center dot g(-1), indicating long-term electrochemical stability. A specific capacitance of 375 F center dot g(-1) at a current density of 5 A center dot g(-1) and energy density of 33.3 Wh center dot kg(-1) at a power density of 2000 W center dot kg(-1) were recorded for the optimized electrode. Highlights Polyhedral ZnO was grown on cotton fabric using a hydrothermal process. The electrochemical performance was optimized by varying the zinc acetate concentration. The highest specific capacitance was 375 F center dot g(-1) at a current density of 5 A center dot g(-1). Under optimal conditions, the capacitance retention was 94\% at N = 5000 cycles. The energy density of the electrode was as high as 33.3 Wh center dot kg(-1).

}, keywords = {carbon nanotube, Cotton fabric, hydrothermal process, wearable supercapacitor, ZnO polyhedron}, issn = {0363-907X}, doi = {10.1002/er.7720}, author = {Samuel, Edmund and Joshi, Bhavana and Park, Chanwoo and Aldalbahi, Ali and El-Newehy, Mohamed and Lee, Hae-Seok and Yoon, Sam S.} } @article {48754, title = {Identification of G-quadruplex structures in MALAT1 lncRNA that interact with nucleolin and nucleophosmin}, journal = {Nucleic Acids Research}, volume = {51}, year = {2023}, month = {SEP}, pages = {9415-9431}, type = {Article}, abstract = {

Nuclear-retained long non-coding RNAs (lncRNAs) including MALAT1 have emerged as critical regulators of many molecular processes including transcription, alternative splicing and chromatin organization. Here, we report the presence of three conserved and thermodynamically stable RNA G-quadruplexes (rG4s) located in the 3 \& PRIME; region of MALAT1. Using rG4 domain-specific RNA pull-down followed by mass spectrometry and RNA immunoprecipitation, we demonstrated that the MALAT1 rG4 structures are specifically bound by two nucleolar proteins, Nucleolin (NCL) and Nucleophosmin (NPM). Using imaging, we found that the MALAT1 rG4s facilitate the localization of both NCL and NPM to nuclear speckles, and specific G-to-A mutations that disrupt the rG4 structures compromised the localization of both NCL and NPM in speckles. In vitro biophysical studies established that a truncated version of NCL (\& UDelta;NCL) binds tightly to all three rG4s. Overall, our study revealed new rG4s within MALAT1, established that they are specifically recognized by NCL and NPM, and showed that disrupting the rG4s abolished localization of these proteins to nuclear speckles

}, issn = {0305-1048}, doi = {10.1093/nar/gkad639}, author = {Ghosh, Arpita and Pandey, Satya Prakash and Joshi, Dheeraj Chandra and Rana, Priya and Ansari, Asgar Hussain and Sundar, Jennifer Seematti and Singh, Praveen and Khan, Yasmeen and Ekka, Mary Krishna and Chakraborty, Debojyoti and Maiti, Souvik} } @article {48469, title = {Photocatalytic setup for in situ and operando ambient-pressure X-ray photoelectron spectroscopy at MAX IV Laboratory}, journal = {Journal of Synchrotron Radiation}, volume = {30}, year = {2023}, month = {MAY}, pages = {613-619}, type = {Article}, abstract = {

The Ambient-Pressure X-ray Photoelectron Spectroscopy (APXPS) endstation at the SPECIES beamline at MAX IV Laboratory has been improved. The latest upgrades help in performing photo-assisted experiments under operando conditions in the mbar pressure range using gas and vapour mixtures whilst also reducing beam damage to the sample caused by X-ray irradiation. This article reports on endstation upgrades for APXPS and examples of scientific cases of in situ photocatalysis, photoreduction and photo-assisted atomic layer deposition (photo-ALD).

}, keywords = {APXPS, photo-ALD, Photocatalysis, solar simulator}, issn = {0909-0495}, doi = {10.1107/S1600577523002801}, author = {Klyushin, Alexander and Ghosalya, Manoj and Kokkonen, Esko and Eads, Calley and Jones, Rosemary and Nalajala, Naresh and Gopinath, Chinnakonda S. and Urpelainen, Samuli} } @article {48832, title = {Synthesis, characterization, crystal structure, in silico and computational studies on a novel Schiff base derived from α-chlorocinnamaldehyde and 4-aminoantipyrine}, journal = {Journal of Molecular Structure}, volume = {1289}, year = {2023}, month = {OCT}, pages = {135928}, type = {Article}, abstract = {

Schiff base, 4-(((1E,2Z)-2-chloro-3-phenylallylidene)amino)-1,5-dimethyl-2-phenyl-1,2 -dihydro-3H-pyrazol-3-one (1) was synthesized by condensation reaction of 4-aminoantipyrine and \& alpha;-chlorocinnamaldehyde. The compound was characterized using Fourier-transform infrared spectroscopy (FT-IR), ultraviolet (UV)-visible spectroscopy, proton and carbon nuclear magnetic resonance spectroscopy (1H/13C NMR) and single-crystal X-ray diffraction analysis (SC-XRD). Density functional theory (DFT) was used to compute molecular parameters and also compared them with experimental data. The X-ray diffraction data revealed that the compound crys-tallizes as a monoclinic crystal system with a space group of C2/c and Z = 8, and is stabilized by C12-H12MIDLINE HORIZONTAL ELLIPSISO1, and C8-H8AMIDLINE HORIZONTAL ELLIPSISO1 intramolecular hydrogen bonds. The presence of a distinctive azomethine C = N bond length N3-C12 of 1.283(3) \& ANGS;, and 1640 cm-1 stretching vibration in the FT-IR spectrum are evidence of the formation of a Schiff base. The computational result indicates that the ionization energy (IE), and electron affinity (EA) values for the molecule are 4.025 and 2.110 eV, respectively. The positive value of EA suggests that the addition of an electron to the molecule would be an exothermic process. The evaluated energy is relatively low and is an expression of the ease of electron transfer from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). Hirsfeld surface map over dnorm and curvedness surface indicated the presence of 7C-7C stacking while the shape factor index suggests donor and acceptor intermolecular C-H-7C. Analysis of Hirsfeld surfaces concerning the fingerprint indicated a minimal contribution from the de -di pair and reveals H{\textendash}H as a major contribution to the Hirsfeld surface. However, the molecular packing did not confirm H{\textendash}H as a significant contributor the packing. Docking calculations on the compound showed average theoretical binding energies toward aromatase (-5.99 \& PLUSMN; 0.34 kcal/mol) and fibroblast growth factor receptor (FGFR) (-17.57 \& PLUSMN; 6.85 kcal/mol), indicating binding interactions with both protein targets.

}, keywords = {Computational studies, molecular modeling, Schiff base, X-ray crystallography}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2023.135928}, author = {Adimudo, Hillary Chijioke and Agu, Chidike Justus and Okenyeka, Obinna U. and Eddy, Nnabuk O. and Dim, Ebubechukwu Nnamdi and Dege, Necmi and Bonardd, Sebastian and Vanka, Kumar and Ibezim, Akachukwu and Idika, Digbo Iku and Diaz, David Diaz and Obasi, Nnamdi Lawrence} }