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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1998,Vol.14>> Issue(04)>> 349-352     doi: 10.3866/PKU.WHXB19980412         中文摘要
Mechanism of the Isomerization of Difluorosilacyclopropene
Hu Hai-Quan, Liu Cheng-Bu
Department of Physics,Liaocheng Teacher's College,Liaocheng 252059|College of Chemistry,Shandong University,Jinan 250100
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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.



Keywords: Difluorosilacyclopropene   Isomerization   Hydrogen migration   Photential propfile  
Received: 1997-07-04 Accepted: 1997-09-15 Publication Date (Web): 1998-04-15
Corresponding Authors: Liu Cheng-Bu Email:


Cite this article: Hu Hai-Quan, Liu Cheng-Bu. Mechanism of the Isomerization of Difluorosilacyclopropene[J]. Acta Phys. -Chim. Sin., 1998,14 (04): 349-352.    doi: 10.3866/PKU.WHXB19980412
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