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）对环聚炔苯和环聚炔吡啶组成的盘状液晶体系的电荷转移性质进行了研究.盘状液晶体系的电荷转移速率主要依赖于重组能和电荷转移矩阵元,重组能越小,电荷转移矩阵元越大,则电荷转移速率常数越大.计算结果表明,这些大环化合物比目前广泛研究和应用的苯并菲衍生物组成的液晶有较小的重组能,所以有更好的电荷转移性质.计算结果对有效地设计和合成高效的光导材料和载流子输送材料是有帮助的.

英文摘要：

Based on the semiclassical model of the charge transfer, kinetic parameters of the charge transfer reaction at the molecular scale in discotic liquid crystals made of the acetylene bridged macrocycle with benzene, acetylene bridged macrocycle with pyridine, butadiyne bridged macmocycle with benzene, butadiyne bridged macrocycle with pyridine have been studied at the level of B3LYP/6-31GCd） and B3LYP/STO-3G. Marcus theory indicates that the rate of charge hopping depends on two main parameters： the reorganization energy A and the interrnolecular transfer integral t. High transfer rates, and hence high charge mobilities, require small values for former and large values for the latter. The transfer integral t between cation and neutral molecule can be approximated by one half of the MO energysplitting factor between the highest occupied molecular orbital and the next highest occupied molecular orbital at the transition state, where the two molecules adopt the same geometry. Our results prodict that the reorganization energies of the macrocycle molecules are much smaller than that of the triphenylene. The relative hole mobilities at room temperature （T=300 K） in the various macrocycle molecules and triphenylene have been calculated from the ratio of the corresponding transfer rates. Our results prodict that the hole mobility can be increased by up to 3 orders of magnitude when going from triphenylene to these macrocycle molecules. The significant improvement of the hole mobility in macrocycle molecules is mainly attributable to the smaller recoganization energy. The calculated charge mobility can hardly be predicted at the simple sight of a molecular structure, a theoretical approach has proved useful to design, prior to any chemical synthesis, discotic molecules with potentially high charge carrier mobilities.