Structural, theoretical and third order nonlinear optical properties of (E)-N’-(4-chlorobenzylidene)-4-fluorobenzohydrazide monohydrate

Latha N., Barathi D., Uthaya Kumar M., Vennila K., Vinitha G., Mani R., ...More

Molecular Crystals and Liquid Crystals, vol.725, no.1, pp.66-80, 2021 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 725 Issue: 1
  • Publication Date: 2021
  • Doi Number: 10.1080/15421406.2021.1913541
  • Journal Name: Molecular Crystals and Liquid Crystals
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Page Numbers: pp.66-80
  • Keywords: CBFBH, DFT, FTIR, NMR, Single Crystal, UV
  • Manisa Celal Bayar University Affiliated: Yes

Abstract

The title compound (E)-N’-(4-chlorobenzylidene)-4-fluorobenzohydrazide monohydrate (CBFBH) is a novel hydrazone Schiff base compound, synthesized and characterized by FTIR, 1H and 13C NMR, UV-Vis and single crystal X-ray diffraction analyses. Quantum chemical computations were performed by Density Functional Theory (DFT) with B3LYP/6-311G (d,p) level to study the structural and spectral properties of the synthesized compound. Reliability of the crystal structure was visualized by Hirshfeld surface analysis. Third-order nonlinear optical polarization coefficient was calculated by Z-scan technique.