| 硅乙烯异构化反应的理论研究——从头算水平上的热力学、动力学分析 |
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| 引用本文： | 居冠之,马万勇,邓丛豪. 硅乙烯异构化反应的理论研究——从头算水平上的热力学、动力学分析[J]. 高等学校化学学报, 1989, 10(10): 1059 |
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| 作者姓名： | 居冠之 马万勇 邓丛豪 |
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| 作者单位： | 山东大学理论化学研究室 |
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| 摘 要： | 据报道,含硅碳双键的化合物已能制备,但它在通常条件下不稳定,易于发生加成、异构化反应,研究最多的两个异构化反应是:
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| 关 键 词： | 硅乙烯异构化 Ab initio 热力学、动力学分析 |
| 收稿时间： | 1988-03-22 |
Theoretical Study on the Isomerization Reaction of Silene |
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| Ju Guanzhi,Ma Wanyong,Deng Conghao. Theoretical Study on the Isomerization Reaction of Silene[J]. Chemical Research In Chinese Universities, 1989, 10(10): 1059 |
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| Authors: | Ju Guanzhi Ma Wanyong Deng Conghao |
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| Affiliation: | Theoretical Chemistry Institute, Shandong University, Jinan |
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| Abstract: | The titled isomerization, H2SiCH2→HSiCH3, was studied at HF/3-21Glevel.The variations in thermodynamic functions and the rate constant for this reaction are calculated.Considering both the thermodynamic and kinetic factors, we think that this isomerization reaction is favourable at a higher temperature.This conclusion is agreed with the experimental result.There is no effect of methyl substitution. |
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| Keywords: | Isomerization of silene Ab initio Analysis of thermodynamic and kinetic factors. |
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