Theoretical Investigation of Non-Linear Optical (NLO) Properties and UV-Visible Spectra of N-(3, 5-dichlorobenzylidene)aniline and N-(3, 5- dichlorobenzylidene)4-nitroaniline

Abstract

The non-linear optical properties of two Schiff bases, N-(3,5-dichlorobenzylidene)aniline (A) and N-(3,5- dichlorobenzylidene)4-nitroaniline (B) have been studied by ab initio Hartree-Fock method using 6-311G (d,p) basis set. In this study, we report the dipole moment (μ), polarizability ( ) and hyperpolarizability (ß) of both compounds. The hyperpolarizability (ß) value of B is much greater than that of the compound A as it is expected because of the strong intramolecular charge-transfer interaction. The geometrical parameters of the optimized structure of both A and B are reported here and compared with the available experimental data of the relevant compounds. We also calculated the λ_max values of compounds A and B. The UV-visible spectra show that both compounds are transparent in the visible region (> 400 nm), implying non-zero microscopic hyperpolarizability. All calculations have been performed using GAUSSIAN09 programme.

Dhaka Univ. J. Sci. 66(2): 139-143, 2018 (July)