QUANTUM CHEMICAL APPROACH ON THE MOLECULAR STRUCTURAL PROPERTIES OF SOME AMINOPYRIDINES

P.Azantha Parimala, R.Madivanane, A.Tinabaye, V.Pouchaname, Angeline Xavier

Abstract: The quantum chemical calculations by density functional theory method (DFT) with 6-311G ++(d, p) basis set were carried out to compute the parameters such as optimized geometry, dipole moment, mullikan atomic charge, HOMO-LUMO energies, natural bond analysis, polarizability, first order hyperpolarizability and hence non-linear optical properties of 2-aminopyridine, 3-aminopyridine,4-aminopyridine and 3,4-diaminopyridine.Total electron density mapped with molecular electrostatic potential surface, contour map with electrostatic potential surface have been constructed by Gaussian 09W package program to predict the reactive sites in the molecules. The study is extended to determine the thermodynamic properties like total energy, zero point vibrational energy, enthalpy, heat capacity and entropy of the chosen aminopyridines. Correlation fitting equations of thermodynamic properties with respect to temperature were also framed for the chosen molecules from 50K to 1000K

Keywords: Aminopyridines, HOMO-LUMO, DFT, NLO, NBO Analysis

DOI: https://doi.org/10.15623/ijret.2016.0503069