02007nas a2200241   4500008004100000022001400041245014900055210006900204260007700273300001600350490000700366520105300373653001401426653002101440653003201461653002601493653002201519100002301541700002701564700002401591700002701615856012301642       2013                        eng d  a0947-653900aIdentification of molecular crystals capable of undergoing an acyl-transfer reaction based on intermolecular interactions in the crystal lattice0 aIdentification of molecular crystals capable of undergoing an ac  aBOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANYbWILEY-V C H VERLAG GMBHcSEP  a12867-128740 v193 a<p>Investigation of the intermolecular acyl-transfer reactivity in molecular crystals of myo-inositol orthoester derivatives and its correlation with crystal structures enabled us to identify the essential parameters to support efficient acyl-transfer reactions in crystals: 1)the favorable geometry of the nucleophile (OH) and the electrophile (CO) and 2)the molecular assembly, reinforced by CH interactions, which supports a domino-type reaction in crystals. These parameters were used to identify another reactive crystal through a data-mining study of the Cambridge Structural Database. A 2:1 co-crystal of 2,3-naphthalene diol and its di-p-methylbenzoate was selected as a potentially reactive crystal and its reactivity was tested by heating the co-crystals in the presence of solid sodium carbonate. A facile intermolecular p-toluoyl group transfer was observed as predicted. The successful identification of reactive crystals opens up a new method for the detection of molecular crystals capable of exhibiting acyl-transfer reactivity.</p>10aAcylation10adomino reactions10aintermolecular interactions10asolid-state reactions10aX-ray diffraction1 aTamboli, Majid, I.1 aKrishnaswamy, Shobhana1 aGonnade, Rajesh, G.1 aShashidhar, Mysore, S.  uhttps://library.ncl.res.in/content/identification-molecular-crystals-capable-undergoing-acyl-transfer-reaction-based-000683nas a2200181   4500008004100000022001400041245009700055210006900152260000800221300000900229490000700238653002400245653003200269653002600301100002400327700002700351856012300378       2014                        eng d  a2053-273300aAcyl-transfer reactions in molecular crystals: reactivity correlation with crystal structure0 aAcyltransfer reactions in molecular crystals reactivity correlat  cAPR  aC7710 v7010acrystal engineering10aintermolecular interactions10asolid-state reactions1 aGonnade, Rajesh, G.1 aShashidhar, Mysore, S.  uhttps://library.ncl.res.in/content/acyl-transfer-reactions-molecular-crystals-reactivity-correlation-crystal-structure00793nas a2200217   4500008004100000022001400041245010500055210006900160260000800229300000900237490000700246653003400253653003200287653002100319100002600340700002300366700003100389700002600420700002000446856010900466       2014                        eng d  a2053-273300aAdditive induced capture of elusive polymorphs of conformationally flexible Sulfonamides/Sulfoesters0 aAdditive induced capture of elusive polymorphs of conformational  cMAY  aC7760 v7010aadditive induced polymorphism10aintermolecular interactions10aphase transition1 aShaikh, Samir, Rashid1 aGawade, Rupesh, L.1 aChakravarty, Debamitra, K.1 aPuranik, Vedavati, G.1 aGonnade, Rajesh  uhttps://library.ncl.res.in/content/additive-induced-capture-elusive-polymorphs-conformationally-flexible02516nas a2200229   4500008004100000022001400041245011300055210006900168260006700237300001200304490000700316520160600323653002801929653002501957653003601982653003202018653004102050100002302091700001602114700002902130856012702159       2015                        eng d  a0952-349900aComputational strategies for understanding the nature of interaction in dioxin imprinted nanoporous trappers0 aComputational strategies for understanding the nature of interac  a111 RIVER ST, HOBOKEN 07030-5774, NJ USAbWILEY-BLACKWELLcJUL  a427-4370 v283 a<p>A new computational model capable of understanding the nature of interactions in signature complexes formed between the template(2,3,7,8-tetrachlorodibenzo-p dioxin (TCDD)) and the functional monomers (methacrylic acid (MAA)) using density functional theory (DFT) has been designed. The polymer precursors were optimized for geometries in polymerization media, computing the interaction energies between template molecules and functional monomers of transient pre-polymerized complexes (PPC), and structural and vibrational properties reference to theoretical infrared spectra were computed using DFT of B3LYP/6 311+G(d,p) hybrid functional method. Atom in molecule theory was used to analyze the hydrogen-bonding characteristics of PPC of MAA-TCDD. Considering the theoretical titrations conducted in a virtual solvent box, it was found that the 1:4 molar ratio was required to form the most stable PPC in a given solvent system. The electron density plots indicate strong hydrogen bonding as shown by the 2pz dominant highest occupied molecular orbital (HOMO) character that could be the preferable sites of binding for target molecule, TCDD. Considering HOMO approach, the active adsorption sites in molecularly imprinted polymer was modeled to get insight on molecular recognition property for targeted molecule, TCDD. The proposed computational protocol is simple, accurate, and novel to design the polymer and is useful to predict the properties of polymer systems than the conventional theoretical analysis of template-monomer interactions. Copyright (c) 2015 John Wiley &amp; Sons, Ltd.</p>10acarcinogenic pollutants10acomputer simulations10aDensity Functional Theory (DFT)10aintermolecular interactions10aMolecularly Imprinted Polymers (MIP)1 aKhan, Muntazir, S.1 aPal, Sourav1 aKrupadam, Reddithota, J.  uhttps://library.ncl.res.in/content/computational-strategies-understanding-nature-interaction-dioxin-imprinted-nanoporous-001819nas a2200265   4500008004100000022001400041245010100055210006900156260000800225300001200233490000600245520092600251653001901177653002401196653002001220653002101240653003201261653002201293653002101315653001701336100002301353700002801376700002001404856012901424       2017                        eng d  a2052-252500aMechanochemical synthesis of N-salicylideneaniline: thermosalient effect of polymorphic crystals0 aMechanochemical synthesis of Nsalicylideneaniline thermosalient   cMAY  a243-2500 v43 a<p>Polymorphs of the dichloro derivative of N-salicylideneaniline exhibit mechanical responses such as jumping (Forms I and III) and exploding (Form II) in its three polymorphs. The molecules are connected via the amide N-H center dot center dot center dot O dimer synthon and C-Cl center dot center dot center dot O halogen bond in the three crystal structures. A fourth high-temperature Form IV was confirmed by variable-temperature single-crystal X-ray diffraction at 180 degrees C. The behaviour of jumping exhibited by the polymorphic crystals of Forms I and III is due to the layered sheet morphology and the transmission of thermal stress in a single direction, compared with the corrugated sheet structure of Form II such that heat dissipation is more isotropic causing blasting. The role of weak C-Cl center dot center dot center dot O interactions in the thermal response of molecular crystals is discussed.</p>10acrystal design10acrystal engineering10aHalogen bonding10ahydrogen bonding10aintermolecular interactions10amaterials science10amechanochemistry10apolymorphism1 aMittapalli, Sudhir1 aPerumalla, Sravanakumar1 aNangia, Ashwini  uhttps://library.ncl.res.in/content/mechanochemical-synthesis-n-salicylideneaniline-thermosalient-effect-polymorphic-crystals02823nas a2200313   4500008004100000022001400041245009900055210006900154260000800223300001600231490000700247520186600254653001702120653001302137653001802150653001402168653003202182653001302214653001602227653001202243653001302255653001102268100002202279700002302301700001902324700002102343700001502364856013002379       2017                        eng d  a1463-907600aNature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations0 aNature of selenium hydrogen bonding gas phase spectroscopy and q  cSEP  a24179-241870 v193 a<div class="block-record-info" style="margin: 0px 22px 22px; list-style: none; padding: 0px; line-height: 20px; font-size: 13px; color: rgb(51, 51, 51); font-family: arial, helvetica, sans-serif; background-color: rgb(248, 248, 248);"><p class="FR_field" style="margin: 0px 0px 2px; list-style: none; padding: 0px; line-height: 22px;">Subsequent to the recent re-definition of hydrogen bonding by the IUPAC committee, there has been a growing search for finding the presence of this ever interesting non-covalent interaction between a hydrogen atom in an X-H group and any other atom in the periodic table. In recent gas phase experiments, it has been observed that hydrogen bonding interactions involving S and Se are of similar strength to those with an O atom. However, there is no clear explanation for the unusual strength of this interaction in the case of hydrogen bond acceptors which are not conventional electronegative atoms. In this work, we have explored the nature of Se hydrogen bonding by studying indole...dimethyl selenide (indmse) and phenol...dimethyl selenide (phdmse) complexes using gas phase IR spectroscopy and quantum chemistry calculations. We have found through various energy decomposition analysis (EDA) methods and natural bond orbital (NBO) calculations that, along with electrostatics and polarization, charge transfer interactions are important to understand Se/S hydrogen bonding and there is a delicate balance between the various interactions that plays the crucial role rather than a single component of the interaction energy. An in-depth understanding of this type of non-covalent interaction has immense significance in biology as amino acids containing S and Se are widely present in proteins and hence hydrogen bonding interactions involving S and Se atoms contribute to the folding of proteins.</p></div><p>&nbsp;</p>10aCenter-Dot-O10aClusters10aCo-Ordination10aComplexes10aintermolecular interactions10aProteins10aReplacement10aspectra10aStrength10aSulfur1 aMishra, Kamal, K.1 aSingh, Santosh, K.1 aGhosh, Paulami1 aGhosh, Debashree1 aDas, Aloke  uhttps://library.ncl.res.in/content/nature-selenium-hydrogen-bonding-gas-phase-spectroscopy-and-quantum-chemistry-calculations02620nas a2200253   4500008004100000245012300041210006900164260000800233300001200241490000700253520171000260653002501970653002101995653002802016653003202044653001802076653002002094100002702114700002002141700002402161700002802185700002402213856012902237       2019                        eng d00aExperimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole0 aExperimental and theoretical charge density intermolecular inter  cDEC  a942-9530 v753 a<p>Metronidazole is a radiosensitizer; it crystallizes in the monoclinic system with space group P2(1)/c. The crystal structure of metronidazole has been determined from high-resolution X-ray diffraction measurements at 90 K with a resolution of (sin 0/lambda) max = 1.12 angstrom(-1). To understand the charge-density distribution and the electrostatic properties of metronidazole, a multipole model refinement was carried out using the Hansen-Coppens multipole formalism. The topological analysis of the electron density of metronidazole was performed using Bader's quantum theory of atoms in molecules to determine the electron density and the Laplacian of the electron density at the bond critical point of the molecule. The experimental results have been compared with the corresponding periodic theoretical calculation performed at the B3LYP/6-31G** level using CRYSTAL09. The topological analysis reveals that the N-O and C-NO2 exhibit less electron density as well as negative Laplacian of electron density. The molecular packing of crystal is stabilized by weak and strong inter- and intramolecular hydrogen bonding and H center dot center dot center dot H interactions. The topological analysis of O-H center dot center dot center dot N, C-H center dot center dot center dot O and H center dot center dot center dot H intra- and intermolecular interactions was also carried out. The electrostatic potential of metronidazole, calculated from the experiment, predicts the possible electrophilic and nucleophilic sites of the molecule; notably, the hydroxyl and the nitro groups exhibit large electronegative regions. The results have been compared with the corresponding theoretical results.</p>
10aatomic valence index10aElectron density10aElectrostatic potential10aintermolecular interactions10ametronidazole10aradiosensitizer1 aKalaiarasi, Chinnasamy1 aGeorge, Christy1 aGonnade, Rajesh, G.1 aHathwar, Venkatesha, R.1 aPoomani, Kumaradhas  uhttps://library.ncl.res.in/content/experimental-and-theoretical-charge-density-intermolecular-interactions-and-electrostatic02366nas a2200277   4500008004100000022001400041245014300055210006900198260000800267300001100275490000900286520137600295653001801671653002101689653002801710653003201738653001401770100002701784700003001811700002001841700002001861700002401881700002801905700002401933856013101957       2020                        eng d  a0022-286000aInvestigation of bond topological and electrostatic properties of plumbagin molecule: an experimental and theoretical charge density study0 aInvestigation of bond topological and electrostatic properties o  cNOV  a1287140 v12203 a<p>Plumbagin is a naturally occurring derivative with several medicinal properties including antioxidants, antifungal, antimalarial, leprosy and antitumor properties; their structural and electrostatic properties are yet to be determined. The crystal structure of plumbagin has been solved; it shows that the compound crystallizes in P2(1)/c space group with two molecules in the asymmetric unit. The electron density distribution of both molecules have determined from multipole model refinement. Among all the C-O bonds of both molecules (I &amp; II), the OH group connected C-O bond and the methyl group connected C-C bond exhibits less electron density and the negative Laplacian of electron density as well. Further, the electrostatic potential (ESP) surface of two plumbagin molecules show some difference in their electronegative regions. The carbonyl O-atoms exhibit high electronegative ESP regions which are the key reactive locations of plumbagin when bind with the active site of target protein and in the ESP map, an aromatic pi-cloud also observed in one of the molecule. The electron density distribution of O-H center dot center dot center dot O intermolecular interactions between the molecules I and II, reveals that these interactions are found very stronger than the other interactions in the crystal. (C) 2020 Elsevier B.V. All rights reserved.</p>
10aDipole moment10aElectron density10aElectrostatic potential10aintermolecular interactions10aPlumbagin1 aKalaiarasi, Chinnasamy1 aSivanandam, Magudeeswaran1 aSuganya, Suresh1 aChristy, George1 aGonnade, Rajesh, G.1 aHathwar, Venkatesha, R.1 aKumaradhas, Poomani  uhttps://library.ncl.res.in/content/investigation-bond-topological-and-electrostatic-properties-plumbagin-molecule-experimental01997nas a2200265   4500008004100000022001400041245015900055210006900214260000800283300001400291490000700305520103700312653001401349653002101363653003201384653002601416653002601442653002201468100001701490700002401507700001901531700002701550700002701577856012701604       2021                        eng d  a2192-650600aConstruction of two-component chemically reactive supramolecular assemblies-acyl migration reactions in cocrystals of napthalene-2,3-diol and its diesters0 aConstruction of twocomponent chemically reactive supramolecular   cAUG  a1128-11340 v863 aReactions in solids are of contemporary interest due to applications in pharmaceutical industries to environmental sustainability. Although several reactive crystals that support chemical reactions have been identified and characterized, the same cannot be said about reactive cocrystals. Earlier we correlated the facile acyl group transfer reactions in crystals with supramolecular parameters obtained from the crystal structures. The structure-reactivity correlation revealed the requirement of proper juxtaposition of electrophile (C=O) and the nucleophile (OH) with distance (similar to 3.2 angstrom) and angle (similar to 90 degrees) along the chain structure. The current article describes the preparation of cocrystals that are capable of supporting intermolecular acyl group transfer reactions in a group of structurally similar molecules. The cocrystals of naphthalene 2,3-diol and its corresponding diesters showed a facile solid state acyl transfer reaction, which has been well correlated with their crystal structures.10aAcylation10adomino reactions10aintermolecular interactions10areaction in cocrystal10asolid-state reactions10aX-ray diffraction1 aBahadur, Vir1 aGonnade, Rajesh, G.1 aTamboli, Majid1 aKrishnaswamy, Shobhana1 aShashidhar, Mysore, S.  uhttps://library.ncl.res.in/content/construction-two-component-chemically-reactive-supramolecular-assemblies-acyl-migration