| 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 |
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| 引用本文： | 居冠之,马万勇,邓从豪,于建国,刘若庄. 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[J]. 物理化学学报, 1990, 6(1): 100-102. DOI: 10.3866/PKU.WHXB19900118 |
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| 作者姓名： | 居冠之 马万勇 邓从豪 于建国 刘若庄 |
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| 作者单位： | Theoretical Chemistry Institute of shandong University,Jinan;Chemistry Department,Beijing Normal University,Beijing |
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| 摘 要： |
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| 关 键 词： | 甲基硅乙烯 异构化 热力学 动力学 |
| 收稿时间： | 1988-06-25 |
| 修稿时间： | 1989-01-25 |
Theoretical Study on the Isomerization Reaction of Methylsilene |
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| Ju Guan-Zhi,Ma Wan-Yong,Deng Cong-Hao,Yu Jian-Guo,Liu Ruo-Zhuang. Theoretical Study on the Isomerization Reaction of Methylsilene[J]. Acta Physico-Chimica Sinica, 1990, 6(1): 100-102. DOI: 10.3866/PKU.WHXB19900118 |
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| Authors: | Ju Guan-Zhi Ma Wan-Yong Deng Cong-Hao Yu Jian-Guo Liu Ruo-Zhuang |
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| Affiliation: | Theoretical Chemistry Institute of shandong University,Jinan;Chemistry Department,Beijing Normal University,Beijing |
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| 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. |
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