M. Rahuman, S. Muthu, B. Raajaraman
Apr 1, 2020
Citations
0
Influential Citations
13
Citations
Journal
Chemical Data Collections
Abstract
Abstract The title compound 4-Acetylamino-benzoic acid methyl ester (4ABCME) was characterized by 1H NMR, 13C NMR, UV–Vis, FT-IR, and FT-Raman spectral analyses and also studied by quantum chemical theory. The molecular geometry of the molecule has been optimized. The vibrational frequencies with the infrared absorptions and the Raman scattering are explained experimentally and theoretically. Topological studies were carried out on the molecule by AIM theory. From HOMO and LUMO energies, the charge transfer mechanism of the title compound has been obtained. By using natural bond orbital analysis (NBO), charge delocalization that arises from hyper conjugative interactions and the stability of the molecule were explained. The reactive areas of 4ABCME are thoroughly studied by MEP and Fukui function. The pharma applications of 4ABCME with different receptors have been identified by molecular docking which is a drug design tool that shows the anti-cancer activity of the molecule.