Experimental and DFT Study of (E)-4-bromo-2(((3-chloro-4-(4-chlorophenoxy)phenyl)imino)methyl)-5-fluorophenol: Molecular and Electronic Properties in Solvent Media
Journal of molecular structure(2023)
摘要
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.
更多查看译文
关键词
Schiff base compound,Density functional methods,Non-linear optical properties
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要