Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry and Computational Chemistry

Abstract

Analysis of Molecular Structure, Vibrational spectra and Electronic Properties of 2- amino-3-nitro-6-picoline by Density Functional Methods

Author(s): David Pegu

In the present study the geometrical parameters and vibrational spectroscopic properties of the compound 2–amino- 3-nitro-6-picoline (2A3N6P) have been calculated by using Harteree-Fock and Density functional method (B3LYP) with 6-311++G(d,p) basis set. The calculated optimized structural parameters and the scaled frequencies are investigated and compared with earlier reported data. The complete vibrational assignment and analysis of the fundamental modes of the molecule were carried out. In addition, molecular electrostatic potential and total electron density has been analyzed to investigate size, shape, charge density distribution and site on chemical reactivity of the molecule. Finally the Mullikan atomic charges of the compound have been studied


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