苯并菲衍生物的电荷传输性质  

Charge Transport Properties of Triphenylene Derivatives

作　　者：刘剑波[1] 谭英雄[1] 李权[1] 赵可清[1] 

机构地区：[1]先进功能材料四川省高校重点实验室四川师范大学化学与材料科学学院,成都610068

出　　处：《化学通报》2013年第11期1040-1044,共5页Chemistry

基　　金：国家自然科学基金项目(51273133);理论化学计算国家重点实验室开放课题项目(K1202);四川省教育厅面上项目(11ZB086)资助

摘　　要：使用密度泛函理论在B3LYP/6-31G**理论水平计算7个含6条烷氧基链的苯并菲衍生物分子的电荷传输速率。结果显示,引入手性C2H5CH(CH3)CH2O链和OC3H6CH=CH2、OC3H6C≡CH、OC2H4OCH CH2不饱和链的苯并菲分子,将通过改变电荷传输矩阵元来影响电荷传输性能。含2-甲基丁氧基手性基团的苯并菲衍生物,甲基同向堆积方式的空穴或电子传输速率最大。7个分子中空穴和电子传输速率最大值分别为5.58×10-2和4.55×10-2cm2·v-1·s-1。The charge transport rate of seven thiphenylene derivatives containing six alkoxy chains were calculated using the density functional theory （DFT） at B3LYP/6-31 ＊ ＊ theoretical level. The results showed that the introduction of chirality C2H5 CH（ CH3 ）CH20 chain and OC3H6CH = CH2 , OC3H6C = CH and OC2H4OCH = CH2 unsaturated chains to thiphenylene molecules influenced charge transport properties by changing charge transport matrix. The thiphenylene molecule containing chirality C2HsCH（ CH3 ）CH20 chain has maximum hole or electron transpor~ rate if its two methyls adopt same direction accumulation mode. The maximum hole and electron transport rate of the seven thiphenylene derivative molecules were 5.58 × 10-2 and 4.55 × 10-2 cm2 . V t . s- l , respectively.

关 键 词：苯并菲衍生物 密度泛函理论 空穴传输 电子传输 矩阵元 

分 类 号：O625.155[理学—有机化学]