Structural, theoretical and third order nonlinear optical properties of (E)-N'-(4-chlorobenzylidene)-4-fluorobenzohydrazide monohydrate
MOLECULAR CRYSTALS AND LIQUID CRYSTALS(2021)
Abstract
The title compound (E)-N'-(4-chlorobenzylidene)-4-fluorobenzohydrazide monohydrate (CBFBH) is a novel hydrazone Schiff base compound, synthesized and characterized by FTIR, H-1 and C-13 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.
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Key words
CBFBH, DFT, FTIR, NMR, Single Crystal, UV
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