Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (4): 744-748. Previous Articles     Next Articles

Original Articles

不饱和类卡宾H_2C=CLiF的结构及氢迁移反应的DFT研究

刘奉岭   

  1. 山东师范大学化学系,济南(250014)
  • 发布日期:2002-04-15

DFT Studies on the Structures and Intramolecular H-Transfer Reaction of Unsaturated Carbenoid H_2C=CLiF

Liu Fengling   

  1. Department of Chemistry, Shandong Normal University,Jinan(250014)
  • Published:2002-04-15

Structures and properties of unsaturated carbenoid H_2C=CLiF have been determined by using DFT at B3LYP/6-311G~* level. H_2C=CLiF has two equilibrium structures, but only one can exist, the structure is as following: The transition-state of intra-molecular H-transfer reaction of the above structure has been determined, and the average lifes of H_2C=CLiF at different temperatures have been obtained to be τ = 7.9 days at 200 K and τ = 2.4 s at 300 K.

Key words: CARBENE, HYDROGEN TRANSFER, TRANSITION STATE, LIFE

CLC Number: