Latha N.Barathi D.Uthaya Kumar M.Vennila K.N.Vinitha G.Mani R.Louhi-Kultanen M.Bardak F.Atac A.Kose E.2024-07-222024-07-22202115421406http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/13587The 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.EnglishCrystal structureDensity functional theoryOptical propertiesQuantum chemistryReliability analysisSingle crystalsSurface analysisX ray diffraction analysisHirshfeld surfacesHydrazone schiff basePolarization coefficientsQuantum chemical computationsSingle crystal X-ray diffraction analysisSpectral propertiesThird order nonlinear optical propertiesThird-order nonlinear opticalNonlinear opticsStructural, theoretical and third order nonlinear optical properties of (E)-N’-(4-chlorobenzylidene)-4-fluorobenzohydrazide monohydrateArticle10.1080/15421406.2021.1913541