Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (04): 349-352.doi: 10.3866/PKU.WHXB19980412

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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


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