| Diels-Alder反应轨道作用情况研究 |
| |
| 引用本文： | 陈鸿章,王文峰,李俊汉.Diels-Alder反应轨道作用情况研究[J].化学学报,2007,65(22):2577-2582. |
| |
| 作者姓名： | 陈鸿章 王文峰 李俊汉 |
| |
| 作者单位： | 福州大学化学化工学院,福州,350002 |
| |
| 摘 要： | 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 |
| 收稿时间： | 2007-3-7 |
| 修稿时间： | 2007-03-07 |
Theoretical Study on the Orbital Interaction in Diels-Alder Reaction |
| |
| CHEN Hong-Zhang,WANG Wen-Feng,LI Jun-Qian.Theoretical Study on the Orbital Interaction in Diels-Alder Reaction[J].Acta Chimica Sinica,2007,65(22):2577-2582. |
| |
| Authors: | CHEN Hong-Zhang WANG Wen-Feng LI Jun-Qian |
| |
| Institution: | Department of Chemistry, Fuzhou University, Fuzhou 350002 |
| |
| Abstract: | The course by which valent orbitals of reactants evolve into valent orbitals of product in a Di- els-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. |
| |
| Keywords: | Diels-Alder reaction principle of conservation of orbital symmetry mechanism orbital inter- action frontier molecular orbital theory |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《化学学报》浏览原始摘要信息 |
| 点击此处可从《化学学报》下载免费的PDF全文 |
