Computational Analysis on all Di-Fluorobenzenethiol: a DFT-B3LYP Study

Since the discovery of intrinsically conducting polymers, researchers have explored their unusual electronic properties for a wide range of applications. Due to the presence of a conjugated π-electron backbone, these polymers exhibit electronic properties such as low ionization potential, and high electron affinities. These unique properties make these materials suitable for applications as organic light emitting diodes, sensors, supercapacitors, organic solar cells and electrochromic displays [1]. The objective of the present research is to study the electrical and structural properties of all di-fluorobenzenethiol. All of the possible of di-fluorobenzenethiol studied in this work are presented in Fig. 1. 1: X=Q=Y=Z=K=H benzenethiol 2: X=Q=Y=H, K=Z=F 2,3-difluorobenzenethiol 3: X=Q=Z=H, K=Y=F 2,4-difluorobenzenethiol 4: X=Y=Z=H, K=Q=F 2,5-difluorobenzenethiol 5: Q=Y=Z=H, K=X=F 2,6-difluorobenzenethiol 6: X=Q=K=H, Y=Z=F 3,4-difluorobenzenethiol 7: X=Y=K=H, Q=Z=F 3,5-difluorobenzenethiol Fig. 1: All possible di-fluorobenzenethiol studied in this work. The B3LYP method with 6-311+G* basis set calculations by Gaussian 09 have been carried out successfully to study the structural and the energetical properties of all di-fluorobenzenethiol and electronic, Gibbs and zero-Point energy, HLG, dipole moment and also IR and NMR spectra have been calculated. The vibrational analysis showed that all structures correspond to local minima in potential energy surface. The electrochemical stability of 3,5-difluorobenzenethiol is greater than other compounds and also the zero-point energy for this molecule is greater than other molecules.