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.
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