Published Paper Details:

The FTIR and FT Raman spectra of 4-amino-3-nitropyridine (4a3np) have been recorded in the region 4000-400 cm-1 and 4000-50 cm-1. The optimized geometry, intensity and frequency of the vibrational bands of the compound was obtained by density functional theory using B3LYP/6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and scaled values have been compared with experimental FTIR and FT Raman spectra. The observed and calculated frequencies are found to be in good agreement. A detailed interpretation of the infrared and raman spectra were also reported based on potential energy distribution (PED). Electronic properties , HOMO and LUMO energies were calculated and UV visible spectrum of the compound was recorded by time dependent density functional theory approach (TD-DFT). The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The 1H and 1C nuclear magnetic resonance (NMR) chemical shifts of 4A3NP were calculated using GIAO approach by applying B3LYP method. The dipole moment, polarizability and first order hyperpolarizability , Mullikan charges and natural atomic charges of title molecule were calculated using DFT calculations. The chemical reactivity and thermodynamic properties of 4A3NP at different temperatures were calculated. Docking studies of the title compound were performed to predict the proffered binding orientation, affinity and activity of the given compound. The title compound was docked in to active site of proteins 4YPO and 5NCJ which belongs to the class of proteins exhibiting the property of anti tuberculosis. In both cases estimated inhibition constant, minimum estimated free binding energy and final intermolecular energy were seen in the interaction.