Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)

Abstract

A novel Schiff base compound (E)-N-((2-iodophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized. The structural characterization of Schiff base compound are confirmed by single crystal X-ray, FT-IR, and UV-vis techniques. The theoretical calculations were obtained by aid of the HF, DFT/B3LYP and WB97X-D methods with the LANL2DZ basis set. The electronic properties and vibrational frequencies in the ground state were investigated same levels of theory. The UV-vis experimental results are compared to the calculated TD-DFT and TD-HF results. The NLO properties have been predicted using same calculations and compared with urea molecule. Results indicate that compound is a good candidate as NLO material.