A DFT Study on all Mono-Fluorobenzenethiol

Electrically-conducting polymers are relatively recently discovered materials that possessnot only electronic conductivity variable over many orders of magnitude but other propertiesincluding ion-transport, junction effects and have been considered for numerous applicationsincluding charge dissipation coatings, organic thin-film transistors electrode effects allied topolymeric physical properties [1]. Conductive polymers were developed as long ago as 1970 butonly recently have conductivities been high enough to be of practical value. The objective of thepresent research is to study the electrical and structural properties of all monofluorobenzenethiol.All of the possible of mono-fluorobenzene studied in this work are presentedin Fig. 1. ( ) The structural and electrical properties of all mono-fluorobenzenethiol were calculated bydensity 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 thiswork. The result of these data showed that the 4-fluorobenzenethiol has the lowest value of theHLG (5.2776 e.V), which shows the highest conductivity (electron transfer). The analysis ofthese 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.

A DFT Study on all Mono-Fluorobenzenethiol Keywords:

Electrically-conducting polymers , DFT , HLG