Exploration of Non Covalent Interactions, Structural, Vibrational, Chemical Reactivity and NLO Properties of 1, 2-Diphenyl-2-Methoxyethanone Oxime: A Theoretical Approach

The main objective of the study is to analyze the structural behavior and non-linear optical activity of 1, 2-diphenyl-2-methoxyethanone oxime (DMEO) by theoretical spectroscopic techniques. Theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using the MOLVIB program. The UV-Visible spectrum of DMEO in ethanol was simulated using the time-dependent density functional theory calculations. Molecular electron density, topology and natural bond orbital (NBO) analysis were used to explain the strength of interaction. The frontier molecular orbital energies, the HOMO-LUMO gap, and the global reactivity descriptors of the title compound are determined. Molecular electrostatic potential (MEP) is stimulated for identifying the better reactive sites for electrophilic and nucleophilic attacks. The first and second order hyperpolarizability of the title compounds has been exhibited using the computational methods to investigate the non-linear optical (NLO) response and inter/intra-molecular charge transfer mechanism of the mentioned compound. The molecular docking studies were performed to investigate the binding affinity of legend with target receptor.