吐昔烯衍生物的电荷传输性质

Chargetransport properties of truxene derivatives

使用密度泛函理论在B3LYP/6-31G**理论水平理论研究吐昔烯(TR)及含不同支链的7个衍生物分子的电荷传输性质.结果表明,吐昔烯及其7个衍生物的空穴传输速率常数在2.71×1012s-1到1.80×1013s-1之间,介于六氮杂苯并菲109s-1和苯并菲1013s-1之间.8个分子的电子传输速率常数位于1.16×1012 s-1到7.48×1012 s-1之间,大于苯并菲1011s-1,小于六氮杂苯并菲1013s-1.在吐昔烯刚性盘上引入羟基和烷氧基,没有改变空穴和电子传输速率常数的数量级.我们计算得到TR(OH)3(OC8H17)3和TR(OC5H11)3的空穴传输速率分别为9.74×10-2 cm2·v-1·s-1和3.78×10-1 cm2·v-1·s-1,与实验测得的两个化合物TR(OH)3(OC10H21)3和TR(OC8H17)3的空穴传输速率接近.

The charge transport properties of the truxene and its seven derivatives have been studied at B3LYP/6-31G＊＊ theoretical level using Density functional theory. The calculated results indict that the hole--transporting rate constants of truxene and seven derivatives are in the range of 2.71 × 1012s-1 to 1.80× 1013 s-1 ,i. e. ,between 109 s-1 of hexahydroxytruxene and 1013 s-1 of triphenylene. The electron- transporting rate constants of eight molecules are between 1.16 × 1012 s-1 and 7.48 × 1012 s-1 which are larger than 1011 s-1 of triphenylene and lower than 1013 s-1 of hexahydroxytruxene. The introduction of hydroxyls or alkoxies to truxene molecule has no influence on its hole--transporting rate constants. Our calculated values 9.74× 10-2 cm2 v-1 s-1 and 3.78× 10-1 cm2 v-1 s-1 of hole--transporting rates for TR（OH）3 （OC8 H17）3 and TR（OCs Hll ）3 are close to their experimental values.