高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (10): 1500-1505.

• 论文 • 上一篇    下一篇

对位环芳烃及其衍生物分子轨道的通过空间和通过键相互作用研究

刘韩星1, 孙家锺2   

  1. 1. 武汉工业大学新材料研究所, 武汉, 430070;
    2. 吉林大学理论化学研究所
  • 收稿日期:1993-11-30 修回日期:1994-05-28 出版日期:1994-10-24 发布日期:1994-10-24
  • 通讯作者: 刘韩星,男,30岁,博士,副教授.
  • 作者简介:刘韩星,男,30岁,博士,副教授.
  • 基金资助:

    国家自然科学基金

The Analysis of Through-Space and Through-Bond Interactions in[2,2] Paracyclophanes and Derivatives

LIU Han-Xing1, SUN Jia-Zhong2   

  1. 1. Advanced Materials Research Institute, Wuhan University of Technology, Wuhan, 430070;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1993-11-30 Revised:1994-05-28 Online:1994-10-24 Published:1994-10-24

摘要: 应用改进的重叠模型多重散射Xα自洽场方法对对位环芳烃及其衍生物分子的分子轨道通过空间和通过键的相互作用进行了研究,讨论分子轨道相互作用对分子轨道能级顺序的影响以及不同的连接桥对分子轨道相互作用的影响,进一步应用过渡态理论方法计算对位环芳烃及其衍生物分子的分子轨道电离能,计算结果与实验结果符合较好。

关键词: 多重散射X&alpha, 自洽场方法, 环芳烃类化合物, 分子轨道相互作用, 紫外光电子能谱

Abstract: Through-space interactions and through-bond interactions in[2,2]paracyclophane and its derivatives are studied by means of the improved overlapping Muffin-Tin Xa method, and the influence of the interactions on the orders of the energy levels are discussed.The energy levels correlation diagram and the interactions influenced by different connecting bridges are shown, Furthermore, the ionization potentials of the molecular orbitals are calculated, and the results are in good agreement with the experimental ones.

Key words: Overlapping muffin-tin Xa method, Cyclophanes, Through-Space and ThroughBond interactions, UV photo electron energy spectrum