Acta Phys. -Chim. Sin. ›› 1990, Vol. 6 ›› Issue (01): 100-102.doi: 10.3866/PKU.WHXB19900118

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Theoretical Study on the Isomerization Reaction of Methylsilene

Ju Guan-Zhi;Ma Wan-Yong;Deng Cong-Hao;Yu Jian-Guo;Liu Ruo-Zhuang   

  1. Theoretical Chemistry Institute of shandong University,Jinan;Chemistry Department,Beijing Normal University,Beijing
  • Received:1988-06-25 Revised:1989-01-25 Published:1990-02-15
  • Contact: Ju Guan-Zhi

Abstract: 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.