Computational Analysis of Substitution Effects on the Electronic Properties of the Carbazole Derivatives

摘要

The substitution of carbazole with alkyl chains on the bay regions led to excellent semiconductor carbazole derivatives. In the present paper, we investigated the motion of HOMO and LUMO due to the substitution effects utilizing the density function theory (DFT). The computational results were in the good accordance with the experimental UV-vis spectra. Additionally, the Fukui function was employed to predict the chemical activites of various atoms of the derivatives, which exhibited distinct nucleophilic reaction regions.