%0 Journal Article %1 WOS:000330258200005 %A Joshi, Bhawani Datt %A Mishra, Rashmi %A Tandon, Poonam %A Oliveira, Alcemira Conceicao %A Ayala, Alejandro Pedro %C RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS %D 2014 %I ELSEVIER %J JOURNAL OF MOLECULAR STRUCTURE %K Ab DFT} HF MESP; NBO; UV-vis; Vibrational and initio spectroscopy; {Ond-HCl; %P 31-40 %R 10.1016/j.molstruc.2013.10.062 %T Quantum chemical studies of structural, vibrational, NBO and hyperpolarizability of ondansetron hydrochloride %V 1058 %X In this communication, the geometry optimization, molecular electrostatic potential surface, wavenumber and intensity of the vibrational bands of all the possible modes of dihydrated ondansetron hydrochloride have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP functional with 6-311++G(d,p) basis set. We have compared the calculated IR and Raman wavenumbers with the observed data. Mulliken atomic charges, HOMO-LUMO gap (Delta E), ionization potential, dipole moments and total energy have also been obtained for the optimized geometry of the molecule. UV-vis spectrum has been recorded in ethanol solvent. The TD-DFT method is used to calculate the electronic absorption parameters in gas phase as well as in solvent environment using IEF-PCM model employing 6-31G basis set. The nonlinear optical properties have been calculated. Natural bond orbital (NBO) analysis, which deals about the intra- and intermolecular charge delocalization between the bonds of a molecular system, has been done. Variation of the different thermodynamic properties with temperature has also been reported. (C) 2013 Elsevier B.V. All rights reserved.

@article{WOS:000330258200005, abstract = {In this communication, the geometry optimization, molecular electrostatic potential surface, wavenumber and intensity of the vibrational bands of all the possible modes of dihydrated ondansetron hydrochloride have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP functional with 6-311++G(d,p) basis set. We have compared the calculated IR and Raman wavenumbers with the observed data. Mulliken atomic charges, HOMO-LUMO gap (Delta E), ionization potential, dipole moments and total energy have also been obtained for the optimized geometry of the molecule. UV-vis spectrum has been recorded in ethanol solvent. The TD-DFT method is used to calculate the electronic absorption parameters in gas phase as well as in solvent environment using IEF-PCM model employing 6-31G basis set. The nonlinear optical properties have been calculated. Natural bond orbital (NBO) analysis, which deals about the intra- and intermolecular charge delocalization between the bonds of a molecular system, has been done. Variation of the different thermodynamic properties with temperature has also been reported. (C) 2013 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS}, author = {Joshi, Bhawani Datt and Mishra, Rashmi and Tandon, Poonam and Oliveira, Alcemira Conceicao and Ayala, Alejandro Pedro}, biburl = {https://www.bibsonomy.org/bibtex/2ae99c58ba9a97f72fb515cf57d06faf0/ppgfis_ufc_br}, doi = {10.1016/j.molstruc.2013.10.062}, interhash = {4ae2d50edb9ad66bb9a6d30bf5ba99e6}, intrahash = {ae99c58ba9a97f72fb515cf57d06faf0}, issn = {0022-2860}, journal = {JOURNAL OF MOLECULAR STRUCTURE}, keywords = {Ab DFT} HF MESP; NBO; UV-vis; Vibrational and initio spectroscopy; {Ond-HCl;}, pages = {31-40}, publisher = {ELSEVIER}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Quantum chemical studies of structural, vibrational, NBO and hyperpolarizability of ondansetron hydrochloride}, tppubtype = {article}, volume = 1058, year = 2014 }