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Citation: Ju Guan-Zhi, Ma Wan-Yong, Deng Cong-Hao, Yu Jian-Guo, Liu Ruo-Zhuang. Theoretical Study on the Isomerization Reaction of Methylsilene[J]. Acta Physico-Chimica Sinica, ;1990, 6(01): 100-102. doi: 10.3866/PKU.WHXB19900118 shu

Theoretical Study on the Isomerization Reaction of Methylsilene

1.
Theoretical Chemistry Institute of shandong University,Jinan;Chemistry Department,Beijing Normal University,Beijing

Received Date: 25 June 1988
Available Online: 15 February 1990

The titled isomerizaton of methylsilene has been studied at ab initio level. Theharmonic vibrational frequencies of reactant, product and transition state, the barrier energy, reaction heat, equilibrium constant and rate constant are calculated. The results indicate that this reaction is exothermic, spontaneous and high temperature above 900 K is favourable for the isomerization. The prediction is in agreement with experiment.
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