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中文摘要：
在B3LYP/6-31G^＊＊理论水平对六氮杂苯并菲及其衍生物和苯并菲及其衍生物分子及分子离子进行结构优化和频率计算,得到稳定构型.在此基础上,计算二聚物的单电能随旋转角度的变化关系,得到能量最低点.根据电子转移的半经典模型研究这些化合物分子的电荷传输性质.计算结果表明,六氮杂苯并菲的正电荷传输速率最小,负电荷传输速率最大.巯基,羟基,烷氧基和氟基团的取代有利于正电荷传输,不利于负电荷传输.烷氧基的链长对电荷传输性质几乎无影响.
英文摘要：
The structure optimization and frequency calculation of hexaazatriphenylene, triphenylene and their derivatives were carried out at the level of B3LYP/6-31G^＊＊ , and the most stable configurations were obtained. On the basis of the most stable geometries, the relationships of the total energy with rotation degrees between the dimers were studied, and the lowest energy point was obtained. Based on the semi-classical model of the charge transport, our results predict that hexaazatriphenylene molecules have the largest positive charge transport rate and the smallest negative charge transport rate. Introduction of SH, OH, OR and F groups make the positive charge transport to increase, and the negative charge transport to decrease. The length of alkoxy group has little effect on charge transport properties.
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