02396nas a2200289 4500008004100000022001400041245025900055210006900314260010600383300001200489490000700501520123700508653002101745653001001766653002401776653001201800653001401812653001401826100001401840700001401854700001501868700002101883700002601904700001901930700002601949856013101975 2005 eng d a0277-538700aTetrazine derived mononuclear Ru-II(acac)(2)(L)(1), [Ru-II(bpy)(2)(L)](ClO4)(2)(2) and [Ru-II(bpy)(L)(2)](ClO4)(2)(3) (L=3-amino-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazine, acac = acetylacetonate, bpy=2,2 '-bipyridine): syntheses, structures, spectra0 aTetrazine derived mononuclear RuIIacac2L1 RuIIbpy2LClO422 and Ru aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcJAN a333-3420 v243 a

Mononuclear ruthenium complexes of tetrazine derived L, Ru-II(acac)(2)(L) (1), [Ru-II(bpy)(2)(L)](ClO4)(2) (2) and [Ru-II(bpy)(L)(2)](ClO4)2 (3) (L = 3-amino-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazine, acac = acetylacetonate and bpy = 2,2'-bipyridine) were prepared. The free L exists as a dimeric entity in the solid state via hydrogen bonding interactions involving L and water molecules present in the crystal lattice. 1 exhibits unusually strong bonds from Ru-II to coordinating pyrazolyl-N (2.040(2) Angstrom) and especially to tetrazine-N (1.913(2) Angstrom). The Ru-III/Ru-II couples of 1-3 appeared at 0.28, 1.34 and 1.50 V versus SCE, respectively. The tetrazine and bpy-based reductions were observed at -1.33 (1); -0.55 and -1.55/-1.75/-1.98 (2); -0.47/-0.78 and -1.80/-2.02 V (3), respectively. 1, 2 and 3 displayed two MLCT bands each, corresponding to dpi(Ru-II) --> pi* (L, tetrazine) and dpi(Ru-II) --> pi* (acac or bpy or L) transitions. 1(+) and 2(+) showed rhombic EPR spectra at 110 and 4 K, respectively and 1(-), 2(-) and 3(-) exhibited multiple line EPR spectra at 300 K. 1-3 exhibited moderately strong emission spectra in EtOH-MeOH glass at 77 K. (C) 2004 Elsevier Ltd. All rights reserved.

10aElectrochemistry10aredox10aruthenium-tetrazine10aspectra10astructure10asynthesis1 aNayak, A.1 aPatra, S.1 aSarkar, B.1 aGhumaan, Sandeep1 aPuranik, Vedavati, G.1 aKaim, Wolfgang1 aLahiri, Goutam, Kumar uhttps://library.ncl.res.in/content/tetrazine-derived-mononuclear-ru-iiacac2l1-ru-iibpy2lclo422-and-ru-iibpyl2clo423-l3-amino-101667nas a2200217 4500008004100000245009500041210006900136260000800205300001200213490000600225520093600231653001301167653002001180653002801200653001201228653001601240100001601256700002601272700003001298856012101328 2017 eng d00aMechanistic aspects of wet and dry CO oxidation on Co3O4 nanorod surfaces: a NAP-UPS study0 aMechanistic aspects of wet and dry CO oxidation on Co3O4 nanorod cMAR a828-8340 v23 a

Catalytic activity, electronic structure, and the mechanistic aspects of Co3O4 nanorod (NR) surfaces have been explored for CO oxidation in dry and wet atmosphere using near-ambient pressure ultraviolet photoelectron spectroscopy. Presence of water with CO + O2 plummets the catalytic activity because of the change in the electronic nature from predominantly oxide (without water in feed) to a Co3O4 surface covered by a few intermediates. However, at ≥375 K, the Co3O4 surface recovers and regains the oxidation activity, at least partially, even in the presence of water. This is fully supported by the changes observed in the work function of Co3O4 under wet (H2O + CO + O2) conditions compared with dry (CO + O2) conditions. This study focuses on the comparative CO oxidation rate on Co3O4 NR surfaces and highlights the changes in the electronic structure that occur in the catalyst during the CO oxidation reaction.

10aCatalyst10aNano Structures10aPower X-Ray Diffraction10aspectra10aWater Vapor1 aJain, Ruchi1 aGnanakumar, Edwin, S.1 aGopinath, Chinnakonda, S. uhttps://library.ncl.res.in/content/mechanistic-aspects-wet-and-dry-co-oxidation-co3o4-nanorod-surfaces-nap-ups-study02823nas 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

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.

 

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-calculations03415nas a2200289 4500008004100000245009600041210006900137260000800206490000600214520247900220653001402699653003902713653002502752653001602777653002402793653003602817653001202853653002202865653002302887100001402910700001402924700001902938700001402957700001902971700001402990856012103004 2017 eng d00aNutty carbon: morphology replicating hard carbon from walnut shell for na ion battery anode0 aNutty carbon morphology replicating hard carbon from walnut shel cJUL0 v23 a
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Efficient Na ion intercalation/deintercalation in the semigraphitic lattice of a hard carbon derived from the walnut shell is demonstrated. High-temperature (1000 °C) pyrolysis of walnut shells under an inert atmosphere yields a hard carbon with a low surface area (59 m2 g–1) and a large interplanar c axis separation of 0.39–0.36 nm as compared to 0.32 nm for graphite, suitable for Na ion intercalation/deintercalation. A stable reversible capacity of 257 mAh g–1 is observed at a current density of 50 mA g–1 for such nutshell-derived carbon (NDC) with an impressive rate performance. No loss of electrochemical performance is observed for high current cycling (100 mA g–1 → 2 A g–1 → 100 mA g–1). Additionally, the NDC shows remarkably stable electrochemical performance up to 300 charge–discharge cycles at 100 mA g–1 with a minimal drop in capacity.

10aBatteries10aBiological and Medicinal chemistry10aBiological materials10adiffraction10aElectric Properties10aElectrode-electrolyte interface10aspectra10aSurface structure10aThermal properties1 aWahid, M.1 aGawli, Y.1 aPuthusseri, D.1 aKumar, A.1 aShelke, M., V.1 aOgale, S. uhttps://library.ncl.res.in/content/nutty-carbon-morphology-replicating-hard-carbon-walnut-shell-na-ion-battery-anode