DFT Study on the Effect of Different Peripheral Chains on Charge Transport Properties of Triphenylene Derivatives

摘要

Based on the semi-classical model of the charge transport, theoretical studies on the effect of different peripheral chains including alkynyl on charge transport properties of triphenylene have been carried out using density functional theory (DFT) at the level of B3LYP/6-31G. The results indicate that all the title compounds are advantageous to the charge transport. The introduction of amide RCONH to the discotic ring of triphenylene can raise the positive charge transport rate largely, and introduction of ester in peripheral chains is helpful to the positive charge transport and negative charge transport. The positive charge transport properties of monosubstituted triphenylene are better than those of disubstituted and trisubstituted triphenylenes obviously.