Acta Chimica Sinica ›› 1990, Vol. 48 ›› Issue (9): 856-859. Previous Articles     Next Articles

Original Articles

化学反应的内禀反应坐标法V. 顺-, 反-氟代乙烯基负离子异构化反应的反应路径解析

陈彬;傅强;赵成大   

  1. 东北师范大学化学系
  • 发布日期:1990-09-15

The IRC method in chemical reaction. V. Reaction ergodography for the isomerization of cis-, trans-fluorovinyl anion

CHEN PING;FU QIANG;ZHAO CHENGDA   

  • Published:1990-09-15

Reaction ergodog. has been performed with the isomerization of cis-, trans-fluorovinyl anions at RHF/4-31G level. The geometries and energies of reactant, transition state and product have been determine The activation energy, reaction heat, frequency factor and activation entropy of the reaction were obtained. The vibrational correlation from reactant to transition state indicated that the normal modes are independent, and the stretching mode of H-C-C bond angle is associated with the intrinsic motion.

Key words: VINYL GROUP, REACTION MECHANISM, CHEMICAL REACTION, CHEMICAL BONDS, KINETIC ANALYSIS, FLUOROHYDROCARBON, ISOMERIZATION REACTION, ABSCISSA

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