环芳类化合物分子轨道相互作用的研究

建立模型分子描述环芳类分子中二苯环、二乙炔的π轨道间的相互作用,应用多重散主射Ｘα自洽场方法对模型分子的电子结构进行计算,得到分子轨道通过空间相互作用的大小随二苯环、二乙炔间距离的增加呈指数下降,在环芳类经合物分子电子结构研究基础上,分析了分子轨道通过键的相互作用,表明,分子轨道通过空间相互作用与通过键相互作用相互抵消,采用过滤态方法计算环芳类化合物分子前线分子轨道电离能,与实验符合较好。

Molecular Orbital Interactions in Cyclophanes

The molecular orbital interactions in cyclophanes were studied by empolying the model molecules with the assistance of the improved MS-Xa method. The results show that the through-space interactions are exponential flareout with increasing of the distance of two orbitals, and both through-space and through-bond interactions are sizable but these two interactions oppose each other causing the net splltting to be small. Transition-state procedure has been used to calculate ionization potentials, the results are in agreement with the PE-spectra.