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

Latha, N; Barathi, D; Kumar, MU; Vennila, KN; Vinitha, G; Mani, R; Louhi-Kultanen, M; Bardak, F; Atac, A; Kose, E

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

Authors

Publisher

TAYLOR & FRANCIS LTD

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.