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