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化学学报
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化学学报 ›› 1994, Vol. 52 ›› Issue (1): 29-35. 上一篇    下一篇

研究论文

环芳类化合物紫外光电子能谱的Xα理论研究

刘韩星;李伯符;杨忠志;孙家钟   

  1. 武汉工业大学新材料研究所;吉林大学理论化学研究所
  • 发布日期:1994-01-15

The study on the ultraviolet photoelectron spectra for cyclophanes by the improved MS-Xα method

LIU HANXING;LI BAIFU;YANG ZHONGZHI;SUN JIAZHONG   

  • Published:1994-01-15

PDF

504

被引次数

4 | 4

本文应用重叠模型多重散射X~α自洽 场方法分析对位环芳([2.2]Paracyclophane)及其氟代化合物(1, 1, 2, 2, 9, 9, 10,10-Octafluoro[2.2]Paracyclophane)和1, 5-Cyclooctadiyne分子的前线分子轨道的相互作用, Through-Space和Through-Bond相互作用对分子能级的影响。考察分子中苯环发生弯曲对分子轨道相互作用的影响, 进一步从过渡态方法计算分子轨道的电离能, 计算结果和实验符合较好, 同时还反映了氟取代后所产生的全氟效应。

关键词: 分子轨道理论, 过渡态理论, 多重散射, 氟化合物, Ｘα-散射波自洽场法, 紫外光电子谱法, 环芳类化合物

With the assistance of the improved MS-Xa method, the Through-Space and Through-Bond interactions of the molecule orbitals in [2.2]paracyclophane, 1, 1, 2, 2, 9, 9, 10, 10-Octafluoro[2.2]paracyclophane, and 1, 5-cyclooctadiyne are carried out. The influence of the board benzene rings on the interactions are analyzed. The ionizatation potentials of molecule orbitals are calculated, and the results are good agreement with the experiment.

Key words: MOLECULAR ORBITAL THEORY, TRANSITION STATE THEORY, MULTIPLE SCATTERING, FLUORINE COMPOUNDS, SELF-CONSISTENT-FIELD SCATTERED X\A\ METHOD

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