氟代乙烷消除反应的量子拓扑研究

Quantum Topological Study on the Elimination Reaction of Fluoroethane

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.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.

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