Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1277, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2022.134880
Keywords
Schiff base compound; Density functional methods; Non-linear optical properties
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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. The molecular structure was determined by single crystal X-ray diffraction analysis. In addition, the molecular geometry, electronic properties, and non-linear optical properties of the compound were investigated using DFT calculations.
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.
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