Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 1H, 13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies

Theoretical analysis of the molecular structure, spectroscopic (FT-IR, FT-Raman, H-1, C-13 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 (mu), polarizability (Delta alpha) and first order hyperpolarizability (beta) 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. (C) 2016 Elsevier B.V. All rights reserved.