Electronic properties and dipole polarizability of thiophene and thiophenol derivatives via density functional theory

In this work, some aromatic sulfur-containing compounds in 4 categories have been studied. Theoretical calculations were performed at B3LYP/6-31 + G(3d,3p) level of theory using Gaussian 98. The average polarizability was determined experimentally by using the refractometric technique and Lorentz–Lorentz equation and was comparable with the theoretical result. The highest polarizability and the most reactivity are related to phenyl-substitution molecules because of resonance. Comparison between theoretical and experimental polarizabilities in categories 1 and 2 shows that the scaling factors are 1.5 and 1 respectively.