Theoretical Study on the Charge Transport Properties of Coronene and Its Derivatives  

作　　者：蔡静 胡競丹 徐布一 李权 赵可清 

机构地区：[1]College of Chemistry and Material Science Sichuan Normal University

出　　处：《Chinese Journal of Structural Chemistry》2009年第7期797-802,共6页结构化学（英文）

基　　金：Sponsored by the National Natural Science Foundation of China (No. 50473062, 50673069);Key Project of Natural Science of Sichuan Provincial Education Department (No. 07ZA093 );Scientific Research and Innovation Team Fund of Sichuan Normal University (No. 025156)

摘　　要：Molecular structures, reorganization energies and charge transport matrix elements of coronene and its fluoro-, hydroxyl- and sulfhydryl-substituted derivatives have been studied at the B3LYP/6-31G＊＊ level. Based on the semi-classical model of electron transfer, charge transport rate constants of the title molecules have been calculated. The results indicate that the coronene molecule is helpful to the transport of negative charge, and the transport rate of positive charge is between those of hexaazatriphenylene and triphenylene.Molecular structures, reorganization energies and charge transport matrix elements of coronene and its fluoro-, hydroxyl- and sulfhydryl-substituted derivatives have been studied at the B3LYP/6-31G＊＊ level. Based on the semi-classical model of electron transfer, charge transport rate constants of the title molecules have been calculated. The results indicate that the coronene molecule is helpful to the transport of negative charge, and the transport rate of positive charge is between those of hexaazatriphenylene and triphenylene.

关 键 词：CORONENE charge transport discotic liquid crystal theoretical study of liquid crystal 

分 类 号：O621.1[理学—有机化学]