Stability and semi-conductive property of some derivatives of mono-and di-silole: A theoretical study

Abstract

Forty - two derivatives of mono- and di- siloles have been studied by the density functional theory (DFT). The substituents consist of the electron donating groups (methyl, ethyl) and withdrawing groups (F, Cl, Br). The obtained calculations agree well with the experiment (the largest deviation of 1.59 % of the experimental value). Besides, the result also showed that the attachment of the substituents enhances the semi-conductive propertics of the derivatives. In addition, effects of the electron withdrawing groups on the stability and semi-conductivity are better than these of the electron donating groups. Interestingly, the Br-substituent occupies the most outstanding position.