ABSTRACT. 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.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.