| 硅烯与乙烯环加成反应的理论研究 |
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| 引用本文： | 卢秀慧,王沂轩,邓从豪.硅烯与乙烯环加成反应的理论研究[J].物理化学学报,1998,14(4):332-336. |
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| 作者姓名： | 卢秀慧 王沂轩 邓从豪 |
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| 作者单位： | Chemistry Department,Jinan University,Jinan 250002,Institute of Chemistry,Shangdong University,Jinan 250100 |
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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．
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| 关 键 词： | 硅烯 环加成反应 从头算 热力学和动力学计算 |
| 收稿时间： | 1997-07-10 |
| 修稿时间： | 1997-11-20 |
A Theoretical Study on the Cycloaddition Reaction of Silylene and Ethylene |
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| Lu Xiuhui.A Theoretical Study on the Cycloaddition Reaction of Silylene and Ethylene[J].Acta Physico-Chimica Sinica,1998,14(4):332-336. |
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| Authors: | Lu Xiuhui |
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| Institution: | Chemistry Department,Jinan University,Jinan 250002|Institute of Chemistry,Shangdong University,Jinan 250100 |
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| Abstract: | The cycloaddition reaction of silylene(SiH2, A) and ethylene has been studied byusing ab initio calculations, a reasonable mechanism of the reaction has been suggested.Thethermodynamic and kmetic properties of the reaction have been calculated by statistical thermo-dynamic method and transition-state theory(TST). |
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| Keywords: | Silylene Cycloaddition reaction Ab initio calculation Thermodynamic and kinetic calcuulation |
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