Manju Pandey, S. Muthu, N. Gowda
Feb 1, 2017
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Influential Citations
64
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Journal
Journal of Molecular Structure
Abstract
Abstract Theoretical analysis of the molecular structure, spectroscopic (FT-IR, FT-Raman, 1 H, 13 C NMR, UV-Vis) studies, and thermodynamic characteristics of 5-Methoxy-1H-benzo[ d ]imidazole-2(3H)-thione (5MBIT) molecule were done by DFT/B3LYP using 6-311++G(d, p) basis set. Theoretical parameters were compared with experimental data. The dipole moment (μ), polarizability (Δα) and first order hyperpolarizability (β) of the molecule were calculated. Thermodynamic properties, HOMO and LUMO energies were determined. Global reactivity parameters and Fukui function of the 5MBIT molecule were predicted.