FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N’-(Pyridin-2-yl) methylene) nicotinohydrazide (P2CNH) have been recorded and analyzed. The optimized molecular structures, vibrational assignment of P2CNH have been investigated by using DFT/B3LYP/6-311++G(d,p) level of theory. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. Hyperconjugative interaction and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO calculation. The electronic transition was studied using TD-DFT method. In addition of mulliken atomic charges and MEP surface have been also analyzed.
International Letters of Chemistry, Physics and Astronomy (Volume 61)
A. Nathiya et al., "Structural and Vibrational Analysis of (E)-N’-(Pyridin-2-yl)Methylene)Nicotinohydrazide Using Quantum Chemical Calculation", International Letters of Chemistry, Physics and Astronomy, Vol. 61, pp. 162-177, 2015