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化学学报
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化学学报 ›› 1993, Vol. 51 ›› Issue (6): 619-621. 上一篇    下一篇

研究论文

氟代乙烷消除反应的量子拓扑研究

李庆明;傅孝愿;曹维良;张敬畅   

  1. 北京师范大学化学系;北京化工学院应用化学系
  • 发布日期:1993-06-15

Quantum topological study oin the elimination reaction of fluoroethane

LI QINGMING;FU XIAOYUAN;CAO WEILIANG;ZHANG JINGCHANG   

  • Published:1993-06-15

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被引次数

3

有关卤代乙烷消除卤化氢的反应已有一些实验和理论方面的研究^[1～8].本文通过跟踪氟代乙烷消除反应的IRC途径,研究其在IRC途径上体系的拓扑性质,进一步阐明了该反应为一协同的非同步过程.

关键词: 量子化学, 消除反应, 氟代烃, 拓扑, 乙烷 P, 过渡态, 内禀反应坐标法

IRC of elimination reaction of fluoroethane has been traced and its topol. properties of the charge d. of the system on IRC path has been studied. The titled reaction proceeds through a four centered transition state and some pos. charge exists on a carbon atoms at TS (transition state), C-F bond is a ionic bond and it breaks faster than that of C-H bond.

Key words: QUANTUM CHEMISTRY, ELIMINATION REACTION, FLUOROHYDROCARBON, TOPOLOGY, ETHANE P, TRANSITION STATE, IRC

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