Molecular Structure, Vibrational, Electronic, NBO and HOMO-LUMO Analysis of Nizatidine by Experimental and Theoretical Approach

P.S. Ganeshvar, S. Gunasekaran, T. Gnanasambandan and K. Viswanathan

Accurate examination of Nizatidine (NZD) speculative and investigational (UV-Vis, FT-Raman and FT-IR) density functional theory (DFT) is done. From DFT-B3LYP gradient computations, effectively computed, compound’s optimized composition. 6-31G(d,p) basis set is used for this. Investigational values are used to compare and assess computed frequencies of vibration. With Natural Bond Orbital (NBO) assistance, investigated constancy of molecule. Monitored molecule electrostatic potential limits also used for this computation. Accurate accounting of energies of LUMO and HOMO, electronic features such as UV-Vis spectral examination are done. Inside molecule, charge transfer interactions occurs as indicated by computed energies of LUMO and HOMO. Also computed NZD’s thermodynamic features by performing analysis of Mulliken population on atomic charges.

Volume 11 | 12-Special Issue

Pages: 352-365

DOI: 10.5373/JARDCS/V11SP12/20193231