物理化学学报 >> 1998, Vol. 14 >> Issue (04): 349-352.doi: 10.3866/PKU.WHXB19980412

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二氟硅杂环丙烯异构化反应的理论研究

胡海泉, 刘成卜   

  1. 疗程师范学院物理系，聊城 252059|山东大学化学院，济南 250100
  • 收稿日期:1997-07-04 修回日期:1997-09-15 发布日期:1998-04-15
  • 通讯作者: 刘成卜

Mechanism of the Isomerization of Difluorosilacyclopropene

Hu Hai-Quan, Liu Cheng-Bu   

  1. Department of Physics,Liaocheng Teacher's College,Liaocheng 252059|College of Chemistry,Shandong University,Jinan 250100
  • Received:1997-07-04 Revised:1997-09-15 Published:1998-04-15
  • Contact: Liu Cheng-Bu

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关键词: 二氟硅杂环丙烯, 异构化, 氢迁移, 势能剖面

Abstract:

The isomerization of singlet difluorosilacyclopropene has been studied by using ab initio method with 6-31G(d) basis set. The transition state with a 3-member cycle of this reaction has been obtained, and the intrinsic reaction coordinate (IRC) calculation has been performed. The barrier height is 421 .81 kJ•mol -1 (MP2/6-31G(d)/RHF/6-31G(d)) and the released energy is 52.75 kJ•mol- 1 (MP2/6-31G(d)/RHF/6-31G(d)). The relative structure data of the reactant, transition state and product have been given.

Key words: Difluorosilacyclopropene, Isomerization, Hydrogen migration, Photential propfile