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One-pot synthetic method was adopted to prepare three isomers 4-( ortho- fluorophenyl)thiosemi- carbazide), 4-( meta- fluorophenyl)thiosemicarbazide and 4-( para- fluorophenyl)thiosemicarbazide. The products were obtained in ethanolic solution from a reaction between ortho, meta and para derivatives of fluorophenyl isothiocyanate and hydrazine hydrate. This work presents the theoretical Molecular Electrostatic Potential (MEP) and Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) computational data through Gaussview 5.0.9 and Gaussian09 software. Experimental Cole-cole plot for conductivity determination was also illustrated. The present data is important to manipulate the properties of compounds according to the position of a fluorine atom.

This article presents both experimental and computational study of a new Ni(II) complex, namely, bis{2-(2-trifluoromethylbenzylidene)hydrazine-1-carbothioamido-κ2N2, S}nickel(II) (abbreviate as NiL2). The complex was synthesized and well characterized using various spectroscopic methods. The single X-ray crystallographic study revealed a distorted square planar geometry around Ni(II) metal ion centre in which the angles deviated from ideal 90° with a maximum value of 6.57° occupied by nitrogen and sulphur donor atoms. The theoretical bond lengths and angles for the NiL2 complex were obtained by using the B3LYP level of density function theory (DFT) with LANL2DZ/6-311G (d, p) basis sets. These results showed very good agreement with the experimental X-ray values. The electrophilicity index (ω = 50.233 eV) shows that the NiL2 complex is a very strong electrophile. In addition, strong F⋯H/H⋯F interactions with 28.5% of the total Hirshfeld surface analyses in NiL2 were obtained indicating that the complex could bind with protein effectively. Furthermore, the new NiL2 complex was docked with plasma retinol-binding protein 4 (RBP4) (PDB id: 5NU7), which implied that the NiL2 complex bound to Tyrosine 133 and Aspartate 102 amino acids via N-H intermolecular hydrogen bonds.

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