Theoretical study of substituent effect on the charge mobility of 2,5-bis(trialkylsilylethynyl)-1,1,3,4-tetraphenylsiloles  

作　　者：LAM Jacky Wing Yip 

机构地区：[1]Department of Chemistry,The Hong Kong University of Science & Technology

出　　处：《Science China Chemistry》2010年第11期2311-2317,共7页中国科学（化学英文版）

基　　金：supported by the Research Grants Council of Hong Kong (602707,601608,ITP/008/09NP and 603505);the National Natural Science Foundation of China (20634020);the Ministry of Science and Technology of China (2002CD613401);support from the CAO GuangBiao Foundation of Zhejiang University

摘　　要：The theoretical calculation of the charge mobility of 2,5-bis(trialkylsilylethynyl)-1,1,3,4-tetraphenylsiloles is presented.B3LYP/6-31* calculations demonstrated that these silole molecules possessed large coupling matrix elements and reorganization energies for electron and hole transfers and high electron mobilities.The bulkiness of the trialkyl substituents influenced the charge mobility of the silole molecules,with the smaller trimethyl group imparting higher charge mobility than triethyl and triisopropyl substituents.The theoretical calculation of the charge mobility of 2,5-bis(trialkylsilylethynyl)-1,1,3,4-tetraphenylsiloles is presented.B3LYP/6-31* calculations demonstrated that these silole molecules possessed large coupling matrix elements and reorganization energies for electron and hole transfers and high electron mobilities.The bulkiness of the trialkyl substituents influenced the charge mobility of the silole molecules,with the smaller trimethyl group imparting higher charge mobility than triethyl and triisopropyl substituents.

关 键 词：SILOLE THEORETICAL calculation SUBSTITUTION effect electronic structure CHARGE MOBILITY 

分 类 号：O621.13[理学—有机化学]