Abstract
In this present study, we investigated pharmaceutically active of 3-Bromo-4-chlorobenzophenone. Structural, electronic properties (HOMO-LUMO, MEP) are investigated using DFT tool. Vibrational spectral analysis for FT-IR and FT-Raman are made of headline molecule. Electronic transition properties are discussed with the help of UV–Vis spectral analysis. Biologically active sites are found from MEP analysis. Electron delocalization properties are studied explored from HOMO-LUMO band gap energy. Moreover, intra molecular interactions are explained from NBO method. Molecular docking studies are performed to find the interactions various pathologies. The topological properties of the electron density have been analyzed.
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•Quantum chemical calculations were done by HF and DFT method.•FT-IR, FT-Raman and UV–Vis investigations of the title molecule were carried out.•The PED calculation provides strong support for the frequency assignment.•The NBO calculation which is a measure of the intramolecular delocalization.•Molecular docking study was investigated.