Structural, theoretical and third order nonlinear optical properties of (E)-N’-(4-chlorobenzylidene)-4-fluorobenzohydrazide monohydrate
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Date
2021
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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. © 2021 Taylor & Francis Group, LLC.
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Keywords
Crystal structure , Density functional theory , Optical properties , Quantum chemistry , Reliability analysis , Single crystals , Surface analysis , X ray diffraction analysis , Hirshfeld surfaces , Hydrazone schiff base , Polarization coefficients , Quantum chemical computations , Single crystal X-ray diffraction analysis , Spectral properties , Third order nonlinear optical properties , Third-order nonlinear optical , Nonlinear optics