Molecular structure, optoelectronic properties, spectroscopic (FT-IR, FT-Raman and UV–Vis), H-BDE, NBO and drug likeness investigations on 7, 8-benzocoumarin-4-acetic acid (7BAA)

Abstract

© 2019 Elsevier B.V. Experimental and theoretical spectroscopic studies were performed for the 7, 8-benzocoumarin-4-acetic acid (7BAA). The research work was performed in two levels. In the first level, experimental FT-IR, FT-Raman 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 theoretical geometrical parameters were obtained and compared with the related experimental parameters. The computed FT-IR and FT-Raman frequencies collected from same basis level and compared with experimental data. The important wavenumber assignments were achieved on the PED of individual vibrational mode. Theoretical (TD-DFT) and experimental UV–Vis absorption wavelengths (λ) were compared with each other. The FMO, NBO, MEP analyses were performed. In addition, molecular dynamic (MD) simulations, molecular docking and selected optoelectronic properties have been studied.