物理化学学报 >> 1990, Vol. 6 >> Issue (01): 100-102.doi: 10.3866/PKU.WHXB19900118

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甲基硅乙烯异构化反应的理论研究 用从头算结果讨论其热力学、动力学性质

居冠之;马万勇;邓从豪;于建国;刘若庄   

  1. 山东大学理论化学研究所;北京师范大学化学系
  • 收稿日期:1988-06-25 修回日期:1989-01-25 发布日期:1990-02-15
  • 通讯作者: 居冠之

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.