Docking and Spectral Investigations on 2-Chloro-5-Nitropyridin-3-Carbonitrile by Quantum Computational Methods

Abstract

In this work, structure of the molecule is analyzed in terms of molecular parameters like bond length, bond angleand dihedral angle calculated by Density Functional Theory Method(DFT) with B3LYP/6-311+G(d,P) and 6-311++G(d,p) basis sets. Non-Linear property of the molecule and Molecular electrostatic potential was studied. Atomic charge distribution of the title molecule has been investigated using the Mullikanatomic charge analysis. Stability of the molecule and charge delocalization has been studied by natural bond analysis.In this study discussed above docking analysis. Electronic transition in UV and HOMO-LUMO analysis.