Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (7): 661-664. Previous Articles     Next Articles

Original Articles

FC≡CF→F~2C=C:重排反应的动态学理论研究

冯文林;吴俊南;李宗和   

  1. 北京师范大学化学系量化室
  • 出版日期:1995-07-15 发布日期:1995-07-15

A theoretical study on kinetics of the rearrangement reaction FC≡CF→F~2C=C:

FENG WENLIN;WU JUNNAN;LI ZONGHE   

  • Online:1995-07-15 Published:1995-07-15

In this paper, the intrinsic coordinate (IRC) of the F shift rearrangement reaction F-C≡C-F→F~2C=C: has been traced at the SCF/3-21G level. Along the IRC, the vibrational frequencies of normal modes and the coupling constants (BK,F) between the IRC and other normal modes which are orthogonal to the IRC have been calculated. The reaction rate constants have been calculated according to conventional transition state theory, variational transition state theory and tunneling corrections respectively.

Key words: REARRANGEMENT REACTION, REACTION RATE CONSTANT, IRC

CLC Number: