高等学校化学学报

高等学校化学学报 ›› 1981, Vol. 2 ›› Issue (4): 474.

• 论文 • 上一篇    下一篇

三岔共轭体系中的结构效应(Ⅱ)——分子轨道能量与键级

陈镇东1, 蒋明谦2   

  1. 1. 郑州大学化学系;
    2. 中国科学院化学研究所
  • 收稿日期:1980-09-05 出版日期:1981-12-24 发布日期:1981-12-24

THE STRUCTURAL EFFECT IN FORKED CONJUGATIVE SYSTEMS-Ⅱ-MOLECULAR ORBITAL ENERGY AND BOND ORDER

Chen Zhendong1, Jiang Mingqian2   

  1. 1. Department of Chemistry, Zhengzhou University, Zhengzhou;
    2. Institute of Chemistry, The Chinese Academy of Sciences, Beijing
  • Received:1980-09-05 Online:1981-12-24 Published:1981-12-24

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摘要： 本文计算了双向型、合流型、分流型三岔共轭多烯链物的分子轨道能级,能级差量。它们的同系递变与相应线型共轭体系一样,也遵守同系线性规律。但它们的同系直线在截距和斜率上都表现有一定的差异,这些差异定量地表明了三岔共轭体系中一根分岔只起代基的作用。这样,由分子基态中轨道能级的同系直线的差异,即可找出作为代基的分岔基团的代基当量。 中心碳原子周围的p2-3与p2-N键级的同系直线和用能级因子考查三岔共轭体系的分子轨道能级和键级,所得结果也说明三岔共轭体系的侧链为代基。

Abstract: In this paper the energies for the four highest occupied molecular orbitals E1, E2, E3 and E4, and the energy differences ΔE1 between the HOMO and the LUMO for three types of forked conjugative polyenic compounds have been calculated by the HMO method. The three types of the forked conjugative systems dealt with in this paper have been designated as the amphi-direction-,the bifurcation-, and the concourse-type of compounds, and are exemplified by 2-vinyl-polyenes (A), α-methylene polyenic dicar-bonyl compounds (B), and vinyl polyenyl ketones(C), respectively.

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