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

N. Latha, D. Barathi*, M. Uthaya Kumar, K. N. Vennila, G. Vinitha, Rajaboopathi Mani, Marjatta Louhi-Kultanen, Fehmi Bardak, Ahmet Atac, Etem Kose

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

4 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)66-80
Number of pages15
JournalMolecular Crystals and Liquid Crystals
Issue number1
Early online date12 Aug 2021
Publication statusPublished - 13 Aug 2021
MoE publication typeA1 Journal article-refereed


  • DFT
  • FTIR
  • NMR
  • Single Crystal
  • UV


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