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.
出处
《化学通报》
CAS
CSCD
北大核心
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
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
Triphenylene derivatives, Density functional theory, Hole transport, Electron transport, Matrix