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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 transfer rates of seven molecules of benzophenanthrene derivatives containing six alkoxy chains were calculated using the theory of density functional theory at B3LYP / 6-31G ** theoretical level. The results show that the introduction of chiral C2H5CH (CH3) CH2O chain and OC3H6CH = CH2, OC3H6C≡CH, OC2H4OCH CH2 unsaturated chain of benzophenanthrene molecules, will change the charge transfer matrix elements to affect the charge transfer performance. Benzophenanthrene derivatives containing 2-methylbutoxy chiral groups have the largest hole or electron transport rate in the same way of methyl stacking. The maximum hole and electron transport rates of the seven molecules were 5.58 × 10-2 and 4.55 × 10-2cm2 · v-1 · s-1, respectively.