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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (22): 2577-2582. 上一篇    下一篇

研究论文

Diels-Alder反应轨道作用情况研究

陈鸿章，王文峰*，李俊   

  1. (福州大学化学化工学院 福州 350002)
  • 投稿日期:2007-03-07 修回日期:2007-06-19 发布日期:2007-11-28
  • 通讯作者: 王文峰

Theoretical Study on the Orbital Interaction in Diels-Alder Reaction

CHEN Hong-Zhang; WANG Wen-Feng*; LI Jun-Qian   

  1. (Department of Chemistry, Fuzhou University, Fuzhou 350002)
  • Received:2007-03-07 Revised:2007-06-19 Published:2007-11-28
  • Contact: WANG Wen-Feng

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1196

被引次数

13

根据三轨道作用法重点讨论了Diels-Alder反应中反应物轨道演变成产物轨道的过程, 演变结果与轨道对称守恒原理的结果基本相同. 量子化学计算证实了演变过程的合理性, 这表明在解释D-A反应方面轨道对称守恒原理比前线轨道理论更加合理可靠.

关键词: Diels-Alder 反应, 轨道对称守恒原理, 机理, 轨道相互作用, 前线轨道理论

The course by which valent orbitals of reactants evolve into valent orbitals of product in a Diels-Alder reaction has been discussed by using a three-orbital interaction method, and the evolutive result is in agreement with the principle of conservation of orbital symmetry. The rationality of the evolutive course has been approved by a quantum chemistry calculation, which indicates that the principle of conservation of orbital symmetry is more logical than frontier molecular orbital theory in interpreting a D-A reaction.

Key words: Diels-Alder reaction, principle of conservation of orbital symmetry, mechanism, orbital interaction, frontier molecular orbital theory