Combined Experimental and DFT Computational Studies on (E)-1 Nitrothiophen-2 Methanimine

Abstract

The Schiff base compound (E)-1-(5-nitrothiophen-2-yl)-N-[4- (trifluoromethyl)phenyl] methanimine has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. The molecular geometry from X-ray experiment in the ground state has been compared using the density functional theory (DFT) with the 6-311++G(d, p) basis set. The calculated results show that the DFT can well reproduce the structure of the title compound. Using the TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement is determined with the experimental ones. The nonlinear optical properties are also addressed theoretically. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), and thermodynamic properties were performed at B3LYP/6-311++G(d, p) level of theory. © 2013 Elsevier B.V. All rights reserved.