Vibrational (FT-IR, FT Raman), electronic and docking studies and wave function analysis with quantum chemical computation on 3-Bromophenyl acetic acid: A potential amidase inhibitor

The structure of 3-Bromo Phenyl Acetic acid (3BPAA) is optimized and its special features are probed by the FTIR, FT-Raman, UV-Visible and NMR with density functional theory calculations by B3LYP level with 6-311++G(d,p) basis set. The electronic properties were discussed with help of UV-Vis spectru...

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Bibliographic Details
Published inMaterials today : proceedings Vol. 50; pp. 2853 - 2864
Main Authors Habib Rahuman, M., Muthu, S., Malar Wezhli, M., Charles, Julie, Umamahesvari, H.
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 01.01.2022
Subjects
DFT
ELF
FTIR
Molecular docking
NBO
NMR
NMR
NBO
DFT
FTIR
ELF
Molecular docking
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Summary:The structure of 3-Bromo Phenyl Acetic acid (3BPAA) is optimized and its special features are probed by the FTIR, FT-Raman, UV-Visible and NMR with density functional theory calculations by B3LYP level with 6-311++G(d,p) basis set. The electronic properties were discussed with help of UV-Vis spectrum, MEP (Molecular electrostatic potential) and HOMO-LUMO (Highest occupied molecular orbital and Lowest unoccupied molecular orbital) plots. The energy band gap is found as 4.4437eV. The chemical shift is determined from proton and carbon NMR (Nuclear magnetic resonance) plot by Gauge Independent Atomic Orbital (GIAO) method. The surface analysis such as ELF (Electron localization function), LOL (Localized orbital locator) and ESP (Electrostatic potential) maps are plotted by wave function analyzer. Thermodynamic functions are studied and correlated with the graph. FMO and Fukui functions were calculated and found that the title compound is a chemically soft material. The NLO behavior of the compound is also examined and reported to have higher hyperpolarizability value greater than urea, the reference material ensuring good non-linear optical (NLO) activity. The molecular docking is performed by AUTODOCK tool, its study reveals that the title compound binds well with the protein L- glucorante reductose inhibition. Thus the present work study reports the structural, chemical, electronic, thermodynamic and biological activities of 3BPAA.
ISSN:2214-7853
2214-7853
DOI:10.1016/j.matpr.2020.09.572