引用本文:
胡海泉, 刘成卜. 二氟硅杂环丙烯异构化反应的理论研究[J]. 物理化学学报,
1998, 14(04): 349-352.
doi:
10.3866/PKU.WHXB19980412
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
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
English
Mechanism of the Isomerization of Difluorosilacyclopropene
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.
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Key words:
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Difluorosilacyclopropene
- / Isomerization
- / Hydrogen migration
- / Photential propfile
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