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 TDHF 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.
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