Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (7): 729-732. Previous Articles     Next Articles

2, 2-二氟-1-溴-1-锂乙烯的结构及重排反应的理论研究

刘奉岭, 陶景聪, 于淑媛, 王海燕   

  1. 山东师范大学化学系, 济南, 250014
  • 投稿日期:2003-08-07 修回日期:2003-12-05 发布日期:2014-02-18
  • 通讯作者: 刘奉岭,E-mail:12981735@sina.com E-mail:12981735@sina.com
  • 基金资助:
    山东省自然科学基金(No.Y2002G11)资助项目

Theoretical Studies on the Structure and Rearrangement Reaction of F2C≡CLiBr

LIU Feng-Ling, TAO Jing-Cong, YU Shu-Yuan, WANG Hai-Yan   

  1. Department of Chemistry, Shandong Normal University, Jinan 250014
  • Received:2003-08-07 Revised:2003-12-05 Published:2014-02-18

Structures and stabilities of F2C≡CLiBr have been determined by using DFT method at B3LYP/6-31G(d,p) level. The results show that F2C≡CLiBr has two equilibrium geometries, but only one is stable structure. The transition-states of rearrangement reaction of the stable structure of F2C≡CLiBr have been determined, and the potential barriers of rearrangement reactions have been obtained at B3LYP/6-31G(d,p) level. According to these barriers, the reason that F atom in the trans position with respect to the Br atom migrates almost exclusively has been explained here.

Key words: F2C≡CLiBr, DFT, B3LYP/6-31G(d,p), rearrangement reaction, potential barrier