N¢-(5-m-Methylphenylazosalicyliden)nicotinohydrazide 3 is synthesized from the condensation of N¢-5-m-methylphenylazosalicylaldehyde 1 with nicotinohydrazide 2. 5-m- Methylphenylazosalicylaldehyde was prepared by diazotization of m-methylaniline and then the coupling reaction with salicylaldehyde. This compound was characterized by IR, 1H and 13C NMR spectral studies. The structure of the compound are optimized and studied by B3LYP density functional method calculations at 6-31G(d,p) basis set using Gaussian-03 software. Stability of the compound has been analyzed by calculating the intramolecular charge transfer (ICT) using natural bond orbital (NBO) analysis. Topological properties of the electronic charge density were analyzed employing the Bader’s atoms in molecular (AIM) theory, which indicated the presence of intramolecular hydrogen bond in the molecules. The first order hyperpolarizaibility (The first order hyperpolarizaibility (βtot) and polarizability (α0) were calculated using 6-31G(d,p) basis set and the nonlinear optical (NLO) properties are also addressed theoretically.
