Theoretical Study on the Isomerization Reaction of Silene

Chem. J. Chinese Universities ›› 1989, Vol. 10 ›› Issue (10): 1059.

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Theoretical Study on the Isomerization Reaction of Silene

Ju Guanzhi, Ma Wanyong, Deng Conghao

Theoretical Chemistry Institute, Shandong University, Jinan

Received:1988-03-22 Online:1989-10-24 Published:1989-10-24

Abstract

Abstract: The titled isomerization, H₂SiCH₂→HSiCH₃, was studied at HF/3-21Glevel.The variations in thermodynamic functions and the rate constant for this reaction are calculated.Considering both the thermodynamic and kinetic factors, we think that this isomerization reaction is favourable at a higher temperature.This conclusion is agreed with the experimental result.There is no effect of methyl substitution.

Key words: Isomerization of silene, Ab initio, Analysis of thermodynamic and kinetic factors.

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Ju Guanzhi, Ma Wanyong, Deng Conghao . Theoretical Study on the Isomerization Reaction of Silene[J]. Chem. J. Chinese Universities, 1989, 10(10): 1059.

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Theoretical Study on the Isomerization Reaction of Silene

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