A DFT Study on all Mono-Fluorobenzenethiol

Electrically-conducting polymers are relatively recently discovered materials that possess not only electronic conductivity variable over many orders of magnitude but other properties including ion-transport, junction effects and have been considered for numerous applications including charge dissipation coatings, organic thin-film transistors electrode effects allied to polymeric physical properties [1]. Conductive polymers were developed as long ago as 1970 but only recently have conductivities been high enough to be of practical value. The objective of the present research is to study the electrical and structural properties of all mono-fluorobenzenethiol. All of the possible of mono-fluorobenzene studied in this work are presented in Fig. 1. 1: X=Q=Y=Z=K=H benzenethiol 2: Q=Y=Z=K=H, X=F 2-fluorobenzenethiol 3: X=Y=Z=K=H, Q=F 3-fluorobenzenethiol 4: X=Q=Z=K=H, Y=F 4-fluorobenzenethiol Fig. 1: All possible mono-fluoroBenzenethiol studied in this work. The structural and electrical properties of all mono-fluorobenzenethiol were calculated by density functional theories (DFT) at the 6-311+G* basis set using Gaussian 09 software. Electronic, Gibbs and zero-Point energies, the gap between HOMO and LUMO (HLG), enthalpies, dipole moment and IR and NMR spectra have been calculated and studied in this work. The result of these data showed that the 4-fluorobenzenethiol has the lowest value of the HLG (5.2776 e.V), which shows the highest conductivity (electron transfer). The analysis of these data showed that the 2-fluorobenzenethiol has the highest value of the dipole moment (1.5969 D), which represents the solubility of the molecule polar.