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Citation: Hu Hai-Quan, Liu Cheng-Bu. Mechanism of the Isomerization of Difluorosilacyclopropene[J]. Acta Physico-Chimica Sinica, ;1998, 14(04): 349-352. doi: 10.3866/PKU.WHXB19980412 shu

Mechanism of the Isomerization of Difluorosilacyclopropene

1.
Department of Physics,Liaocheng Teacher's College,Liaocheng 252059

Received Date: 4 July 1997
Available Online: 15 April 1998

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.
- Difluorosilacyclopropene,
- Isomerization,
- Hydrogen migration,
- Photential propfile
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