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Acta Physico-Chimica Sinica  1998, Vol. 14 Issue (04): 349-352    DOI: 10.3866/PKU.WHXB19980412
Note     
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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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 wordsDifluorosilacyclopropene      Isomerization      Hydrogen migration      Photential propfile     
Received: 04 July 1997      Published: 15 April 1998
Corresponding Authors: Liu Cheng-Bu   
Cite this article:

Hu Hai-Quan, Liu Cheng-Bu. Mechanism of the Isomerization of Difluorosilacyclopropene. Acta Physico-Chimica Sinica, 1998, 14(04): 349-352.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB19980412     OR     http://www.whxb.pku.edu.cn/Y1998/V14/I04/349

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