Comparison of molecular properties and docking exploration of ternary organic compounds of 2, 4-Di-substituent-aniline calculated by DFT method

Abstract

Investigating the molecular structure, vibration methods, nonlinear optical, electronic and thermo dynamical properties of 2, 4-dichloroaniline (2, 4DCA), 2, 4-difluoroaniline (2, 4DFA) and 2, 4-diiodoaniline (2, 4DIA) gives comparable hypothetical properties to decide a desired material. Density Functional Theories (DFTs) have the basic guidelines to affect the Schrödinger equation for several body systems. Comparison is drawn among theoretical properties like stability and charge delocalization of the molecules which are studied by Natural Bond Orbital (NBO) analysis, Nonlinear Optical (NLO) behavior in terms of first-order hyperpolarizability, Molecular Electrostatic Potential (MEP) and dipole moment of title compounds. The chance of the title atoms being bio-active hypothetically incontestable by the electrophilicity index prompts additional property studies for the chosen compounds. The title molecules are found to suit well with L – glutamate oxidase inhibitor utilizing molecular docking techniques. The outcomes of the chosen organic alkane series are obtained utilizing higher basis set (6-311++G (d, 2p)) to realize results.