Quantum chemical computational and spectroscopic (IR, Raman, NMR, and UV) studies on the 5-(5-methoxy-benzofuran-3-ylmethyl)-3H-[1, 3, 4] oxadiazole-2-thione

Abstract This research article describes the quantum chemical computational and spectroscopic (IR, Raman, NMR, and UV) studies on the 5-(5-methoxy-benzofuran-3-ylmethyl)-3H-[1, 3, 4] oxadiazole-2-thione (55MBOT). The research work is conducted in two levels. Initially, experimental FT-IR, FT-Raman, NMR (13C, 1H) chemical shift and UV-Vis spectral data are recorded. After that, the theoretical computational analysis have been performed by DFT/B3LYP/6-311++G (d, p) basis level. The optimization of the 55MBOT is conducted to obtain the standard molecular structure. The theoretical FT-IR and FT-Raman wavenumbers obtained from the DFT/B3LYP/6-311++G (d, p) basis level and compared with experimental data. The detailed vibrational assignments are obtained with the help of potential energy distribution (PED). The experimental NMR chemical shifts are compared with computed NMR data. In addition, several analyses such as NBO, NLO, FMO MEP, Fukui function and thermodynamic properties have been conducted to determine the nature of the 55MBOT.