物理化学学报 >> 1998, Vol. 14 >> Issue (04): 332-336.doi: 10.3866/PKU.WHXB19980409

研究论文 上一篇    下一篇

硅烯与乙烯环加成反应的理论研究

卢秀慧, 王沂轩, 邓从豪   

  1. 济南大学化学系，济南 250002|山东大学化学院，济南 250100
  • 收稿日期:1997-07-10 修回日期:1997-11-20 发布日期:1998-04-15
  • 通讯作者: 卢秀慧

A Theoretical Study on the Cycloaddition Reaction of Silylene and Ethylene

Lu Xiu-Hui, Wang Yi-Xuan, Deng Cong-Hao   

  1. Chemistry Department,Jinan University,Jinan 250002|Institute of Chemistry,Shangdong University,Jinan 250100
  • Received:1997-07-10 Revised:1997-11-20 Published:1998-04-15
  • Contact: Lu Xiu-Hui

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摘要：

用从头计算方法研究了单重态硅烯与乙烯的环加成反应，得到了此反应可行的反应机理．并用统计热力学方法和过渡态理论计算了该反应的热力学函数和动力学性质．

关键词: 硅烯, 环加成反应, 从头算, 热力学和动力学计算

Abstract:

The cycloaddition reaction of silylene(SiH2, A) and ethylene has been studied by using ab initio calculations, a reasonable mechanism of the reaction has been suggested. The thermodynamic and kinetic properties of the reaction have been calculated by statistical thermo-dynamic method and transition-state theory(TST).

Key words: Silylene, Cycloaddition reaction, Ab initio calculation, Thermodynamic and kinetic calcuulation