Molecular structure, vibrational spectra, NMR, UV, NBO, NLO, HOMO-LUMO and molecular docking of 2-(4, 6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA): Experimental and theoretical approach

Abstract

This paper reports the experimental and theoretical FT-IR, FT-Raman, 1H NMR, 13C NMR and UV–Vis spectral studies on 2-(4,6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA). The DFT and HF calculations have been performed for the 2DBAA by using B3LYP/6-311++G (d, p) and 6-311++G (d, p) basis sets, respectively. The experimental geometrical parameters were compared with theoretical data. The fundamental modes of vibrations were assigned by PED, the computed and experimental values support each other. The 1H NMR and 13C NMR chemical shifts were estimated by GIAO method and compared with the experimental chemical shifts. The UV–Vis data of the molecule were used to study the visible absorption maxima (λmax) by using Time-Dependent DFT. The HOMO-LUMO energy distribution was computed which proves the charge transfer inside the molecule. The natural bonds orbital (NBO) and NLO properties were also computed. Further, the Mulliken charges, thermodynamic properties at different temperatures were presented. The molecular docking studies reveal that 2DBAA play a crucial role in binding with different proteins to exhibit antimicrobial activity.