关键词: 电子结构, 分子轨道理论, 芳香族化合物, 自洽场, 空间化学, 环状化合物, 离散变量法

Model systems for the description of the through-space interactions in cyclophanes are introduced in the present study. Furthermore the electronic struture of the model systems are studied by means of the DV-X~α method. The one-electron energy levels of the model systems are used to calculate the magnitude of the through-space interactions in cyclophanes. The results show the through-space interactions decrese with the incresing of the distance of the interdeck.

Key words: ELECTRONIC STRUCTURE, MOLECULAR ORBITAL THEORY, AROMATIC COMPOUNDS, SELF-CONSISTENT FIELD, SPACE CHEMISTRY, CYCLIC COMPOUNDS, DISCRETE VARIABLE MATHOD