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)

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...