Spectroscopic, quantum mechanical investigation and molecular docking study of 2-amino-5-chloro-3-nitropyridine

Abstract Pyridine and its derivatives are the most important nitrogen based heterocyclic compounds which play a vital role in catalysing biological systems. In the present study, FT -IR, FT- Raman spectra of the title compound 2-Amino-5-chloro-3-nitropyridine have been recorded. Quantum mechanical analysis of the title compound have been carried out by DFT/B3LYP using 6–311++G (d, p) basis set. The vibrational frequencies obtained from the above said DFT method has been compared with the experimental spectral data recorded. The vibrational assignments of wave numbers have been calculated using the Potential Energy Distribution. The electronic properties such as HOMO -LUMO energies, energy gap, local softness, Fukui functions were determined. NBO analysis have been performed to analyse the stability of the molecule. The Molecular Electrostatic Potential and the NLO properties in terms of first order hyperpolarizability and dipole moment have also been accounted in the study. The thermodynamic parameters for different temperatures have been calculated. Molecular docking studies have been performed to investigate the biological activity of the title compound in preparation of new compounds to act as an antagonist and also to determine its binding energy.