Theoretical study on the charge transport properties of triphenylene discogens with a phenylpropionyloxy or 3-phenylpropenoyloxy side chain  

作　　者：CHEN JunRong HUANG ChuRui XU BuYi LI Quan ZHAO KeQing 

机构地区：[1]College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,China

出　　处：《Science China Chemistry》2009年第8期1192-1197,共6页中国科学（化学英文版）

基　　金：Supported by the National Natural Science Foundation of China (Grant No. 50673069);the Research Foundation of Education Bureau of Sichuan Province, China (Grant No. 07ZA093);Scientific Research Foundation of Sichuan Normal University for Innovation Groups (Grant No. 025156)

摘　　要：Charge transport is one of the most important properties in organic materials.Charge transport properties of triphenylene discogens with a phenylpropionyloxy or 3-phenylpropenoyloxy side chain have been investigated computationally on the basis of semi-classical Marcus theory.The results show that three triphenylene derivatives have high charge mobility.Title compounds have much better electronic mobility than the triphenylene.The triphenylenes containing 3-phenylpropenoyloxy have better hole mobility,but smaller electronic mobility than the triphenylenes with phenylpropionyloxy.For the triphenylene discogens with a phenylpropionyloxy,the longer the alkloxy chains,the better the positive charge transfer rate,but the smaller the negative charge transfer rate.Charge transport is one of the most important properties in organic materials. Charge transport properties of triphenylene discogens with a phenylpropionyloxy or 3-phenylpropenoyloxy side chain have been investigated computationally on the basis of semi-classical Marcus theory. The results show that three triphenylene derivatives have high charge mobility. Title compounds have much better electronic mobility than the triphenylene. The triphenylenes containing 3-phenylpropenoyloxy have better hole mobility, but smaller electronic mobility than the triphenylenes with phenylpropionyloxy. For the triphenylene discogens with a phenylpropionyloxy, the longer the alkloxy chains, the better the positive charge transfer rate, but the smaller the negative charge transfer rate.

关 键 词：TRIPHENYLENE CHARGE transport DISCOTIC LIQUID CRYSTALS phenylpropilate phenylpropenoate 

分 类 号：O621.2[理学—有机化学]