Experimental and DFT Study of (E)-4 Molecular and Electronic Properties in Solvent Media

Abstract

The title compound, (E)-4-bromo-2(((3-chloro-4-(4-chlorophenoxy)phenyl)imino)methyl)-5-fluorophenol, has been synthesized and characterized by experimental and theoretical methods. Molecular structure have been determined by single crystal X-ray diffraction analysis. In addition to molecular geometry and electronic properties such as molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs) and non-linear optical properties of the title compound have also been investigated with DFT/B3LYP/6-311 ++ G(d,p) basis set in solvent media. When the theoretical results are compared with the experimental data, it has been shown that the results are in good agreement with each other. (c) 2022 Elsevier B.V. All rights reserved.