羟基取代苯并菲化合物分子的结构与电荷传输性质研究

在量子化学B3LYP/6-31G**水平上对苯并菲, 氟及羟基取代苯并菲化合物分子及其分子离子的结构进行理论研究, 得到稳定构型. 在此基础上, 计算二聚物的单点能随旋转角度和盘间距离的变化关系, 得到能量最低点. 根据电子转移的半经典模型计算了苯并菲及氟和羟基取代苯并菲化合物分子的电荷转移常数, 氟和羟基的引入使正电荷转移速率常数明显减小, 即不利于正电荷的传输, 对负电荷的传输速率常数影响不大.

Study on Structure and Charge Transport Properties of the Hexahy-droxy-triphenylene

Molecule and molecular ion structures of triphenylene,fluoro-triphenylene and hy-droxy-triphenylene have been studied at the level of B3LYP/6-31G**,and their most stable configurations were obtained. On the basis of the most stable geometries,the relationship of the total energy with rotation degrees and intermolecular distances between the dimer have been calculated,and the lowest energy point was obtained. Based on the semiclassical model of the charge transfer,electric charge transfer constants of the triphenylene and hydroxy-triphenylene have been studied. Introduction of fluorine and hydroxy groups made the positive charge transfer reduced clearly,but had little effect on negative charge transfer.