Spectroscopic (FT-IR, FT-Raman, NMR and UV-Vis), ELF, LOL, NBO, and Fukui function investigations on (5-bromo-benzofuran-3-yl)-acetic acid hydrazide (5BBAH): Experimental and theoretical approach

Abstract

Experimental and theoretical spectroscopic studies were performed for the (5-Bromo-benzofuran-3-yl)-acetic acid hydrazide (5BBAH) molecule. The research work was performed in two levels. In the first level, experimental FT-IR, FT-Raman, NMR (1H, 13C) chemical shift and UV-Vis spectral data were recorded. In the next level the theoretical computations have been conducted from DFT/B3LYP/6-311++G (d, p) basis level. Initially, the theoretical geometrical parameters were obtained and matched with related experimental parameters. The computed FT-IR and FT-Raman frequencies were collected from same basis level and matched with experimental data. The vibrational assignments were achieved on the PED of individual vibrational modes. The theoretical NMR chemical shifts were compared with recorded experimental data. Theoretical (TD-DFT) and experimental UV-Vis absorption wavelengths (λ) were compared with each other. In addition, FMO, NBO, MEP, ELF, LOL and Fukui function analysis were performed.