Crystal structure analysis of three (E)-N-(3-methyl, 5-fluorinephenyl)-2-(4-substituted benzylidene)thiosemicarbazone derivatives: Experimental and theoretical studies

•Three novel (E)-N-(3-methyl, 5-fluorinephenyl)-2-(4-substituted benzylidene)thiosemicarbazone derivatives were firstly prepared and described by X-ray diffraction, FT-IR and UV–visible absorption.•Intermolecular contacts were investigated using 3D Hirshfeld surface and 2D fingerprint plots. And the intramolecular and intermolecular weak interactions were explored by RDG function, IGM function and AIM theory.•The frontier orbitals related to electron transitions were measured to research of the stability of the titled compounds. The global descriptions about molecular characters and parameters were inferred by LUMO-HUMO analysis. In addition, the FMO analysis correspond to that the UV-visble absorption spectra of the targeted compounds dissolved in ethanol were mapped using the method of the comparison of experiment and theory.•The reaction sites of the compound were predicted by MEP analysis and Fukui function.•Combining hyper-conjugative interactions with electron delocalization, Natural bond orbital (NBO) were performed.