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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 density functional theory (B3LYP / 6-31G **) theory is used to study the charge transport properties of spitoxene (TR) and seven derivatives with different branches. The results show that spxone and its seven derivatives The hole transport rate constants of the compounds range from 2.71 × 1012s-1 to 1.80 × 1013s-1, between the hexaazatriphenylene 109s-1 and the triphenylene-1013s-1. The electron transfer rate The constants are between 1.16 × 1012 s-1 and 7.48 × 1012 s-1, which is larger than the phenanthrene 1011s-1 and less than the hexaazatriphenylene 1013s-1. The hydroxyl and alkoxy groups , Without changing the hole and electron transport rate constants.We calculated the hole transport rates of TR (OH) 3 (OC8H17) 3 and TR (OC5H11) 3 to be 9.74 × 10-2 cm2 · v-1 · s -1 and 3.78 × 10-1 cm2 · v-1 · s-1, which are close to the hole transport rates of the two compounds TR (OH) 3 (OC10H21) 3 and TR (OC8H17) 3.