Search results for "DFT and GIAO NMR"

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DFT studies on armchair (5, 5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attac…

2015

Abstract Density functional theory (DFT) studies on adsorption of several gaseous homo- and hetero-diatomic molecules (AB) including H2, O2, N2, NO and CO on external surface of H-capped pristine armchair (5, 5) single-walled carbon nanotube (SWCNT) were conducted. Structures of C70H10 and the corresponding C70H10–AB adducts were fully optimized at the B3LYP/6-311G* level of theory. Calculated HOMO/LUMO energy gaps (Eg), 13C NMR chemical shifts and IR/Raman parameters were analyzed and critically compared with available experimental data. Significant changes of carbon NMR atom chemical shifts (up to −100 ppm) and shielding anisotropies (up to −180 ppm) at sites of addition were observed. Fu…

Models MolecularNanotubeMaterials scienceMagnetic Resonance SpectroscopyIR/RamanMolecular ConformationElectrons02 engineering and technologyCarbon nanotube010402 general chemistrySpectrum Analysis Raman01 natural scienceslaw.inventionsymbols.namesakeComputational chemistrylawSpectroscopy Fourier Transform InfraredMaterials ChemistryMoleculeDFT and GIAO NMRHOMO/LUMO gapPhysical and Theoretical ChemistryHOMO/LUMOSpectroscopyNanotubes CarbonChemical shiftsingle-walled karbon nanotube (SWCNT)Carbon-13 NMR021001 nanoscience & nanotechnologyComputer Graphics and Computer-Aided Design0104 chemical sciencessymbolsPhysical chemistryQuantum TheoryThermodynamicsDensity functional theory0210 nano-technologyRaman spectroscopyabsorptionJournal of Molecular Graphics and Modelling
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