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中文摘要：
用电子转移的半经典模型在量子化学B3LYP／6-31G（d）水平（对单体）和B3LYP／STO-3G水平（对二聚物）对六烷氧基取代的苯并菲和六烷氧基取代的六氮杂苯并菲组成的盘状晶体系的电荷转移性质进行了研究，发现在用量子化学方法研究电荷转移反应时，不能简单地用氢氧基代替长链烷氧取代基。由于在电荷转移反应中，要考虑参与反应的分子之间前线轨道的细微差别，所以将长链取代基用氢氧基取代，可能得不到定性正确的结果。
英文摘要：
Based on the semiclassical model of the charge thansfer, kinetic parameters of the charge transfer reaction at the molecular scale in discotic liquid hexaazatriphenylene molecules have been studied ,t the level of B3LYP/6 -31G （d） and B3LYP/ STO -3G.. If alkoxyl group was replaced by hydroxyl group in order to simplify the calculation, it was found that the calculated structure - property relationships would not be correct qualitatively. The reason was that the molecular parameters governing charge transport were strongly dependent on the shape of the electronic wave functions.
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