Molecular Structure, Spectroscopic Assessment, PDOS, Topology Evaluation and Docking Studies of 2-Chloro-5-nitrobenzophenone

The vibrational, electronic properties of 2-chloro-5-nitrobenzophenone (2C5NB) are explored experimentally, and theoretically (DFT) using B3LYP functional with LanL2DZ basis set. This has been performed for assignment vibrational frequencies that conjointly involves inserting beneficial evidence concerning the structure chosen compound. Based on PED, a comprehensive clarification FT-Infrared FT-Raman spectra designated molecule were documented, these studies agreeing satisfactorily experimental data. By mapping total electron density isosurface MEP, contour map, charge distribution chemical reactivity spot 2C5NB studied. Molecule stability ascending from hyper conjugative interactions delocalization NBO analysis. For energies, HOMO-LUMO diagram depicted. transitions compound expression is (n→π*) in UV-Vis region. changes 1H 13C nuclear magnetic resonance measured Gauge-Independent Atomic Orbital (GIAO) method analysed NMR spectra. non-zero value μ elevated β worth specify might be good candidate NLO content. In order to explore simultaneous correlations different bonds 2C5NB, partial DOS spectrum intricated. Fukui functions made treasure reactive site all over molecule. thermodynamic have accomplished. docking disclosed performances central role binding proteins inhibit L-glutamate oxidase. Minimum energy intermolecular perceived interaction.