Herein, we report the synthesis of a thiosemicarbazide derivatives, namely 4-(2-
fluorophenyl) thiosemicarbazide from the reaction between 2-fluorophenyl isothiocyanate and
hydrazine hydrate. The isolated solid compound was elucidated from micro-elemental analysis
and IR spectroscopy. The structure of the molecule in the ground state was calculated
using density functional theory (DFT) method and basic set of 6-311G (d,p) was used to
calculate the energy gap (4Egap), hardness (η), softness (σ) and the global electronegativity
(χ). Its electrostatic potential mapping and frontier orbital energy analysis were also
discussed. The interaction of the molecule with selected proteins are investigated using
SwissTargetPrediction database.
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.