四一辛烷氧基取代四苯基a，C，h，j蒽电荷传输性质的理论研究

摘要

电荷传输是有机电子材料非常重要的性质．使用电荷传输的Marcus半经典模型和密度泛函理论（DFT）方法，在B3LYP／6—31G＊＊水平上对四一辛烷氧基取代四苯基[a，c，h,j]蒽的分子结构、电子结构及电荷传输性质进行理论研究．计算结果表明，该分子的正电荷传输速率常数k＋（1．42X1013 s-1）vg负电荷传输速率常数（5．83×1013s-1）大近1个数量级，与苯并菲和六氮杂苯并菲比较，该分子更有利于正电荷传输，预示可设计成正电荷传输材料．%Charge transfer is the important quality of organic electronic materials. By using theMarcus semiclassical mode and DFT, the author analyzes the structure and its nature of 4 octane alkoxy being substitute for tetraphenyl [a, c, h, j] onthe level of B3LYP/631G＊＊. The result shows the speed of the positive charge is lager than negative charge. Comparing to benzophenanthrene and hexaazaqtriphenylene, the molecule is useful for the positive charge and can be used to the material ofthepositivecharge.