Molecular structure, vibrational spectra, NMR, UV, NBO, NLO, HOMO-LUMO and molecular docking of 2-(4, 6-dimethy1-1-benzofuran-3-yl) acetic acid (2DBAA): Experimental and theoretical approach

This paper reports the experimental and theoretical FT-IR, FT-Raman, H-1 NMR, C-13 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 H-1 NMR and C-13 NMR chemical shifts were estimated by CIAO method and compared with the experimental chemical shifts. The UV Vis data of the molecule were used to study the visible absorption maxima (lambda(max)) 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. (C) 2018 Elsevier B.V. All rights reserved.