[2_3]Cyclophanes电子结构的理论研究

Theoretical Study on the Electronic Structure of [2_3] Cyclopbanes

用改进的重叠模型多重散射X_α自洽场方法计算环芳类化合物[2_3]Cyclophanes的电子结构,分析该类分子中分子轨道通过空间和通过键的相互作用,单键连接桥、双键连接桥对通过键相互作用的影响,用过渡态理论方法计算分子前线分子轨道的电离能,理论结果与紫外光电子能谱符合较好.

The electronic structure of [23] cyclophanes are calculated by MS-Xα method. Through-space and through-bond interactions in [23] cyclophanes are analyzed. Furthermore, the ionization potentials of the molecular orbitals are calculated, and the results are in good agreement with the experiments.