| 二氟硅杂环丙烯异构化反应的理论研究 |
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| 引用本文： | 胡海泉,刘成卜.二氟硅杂环丙烯异构化反应的理论研究[J].物理化学学报,1998,14(4):349-352. |
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| 作者姓名： | 胡海泉 刘成卜 |
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| 作者单位： | Department of Physics,Liaocheng Teacher's College,Liaocheng 252059,College of Chemistry,Shandong University,Jinan 250100 |
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| 摘 要： | 近十几年来，硅烯（：SN小'一到作为活性中间体的研究引起化学界的广泛兴趣，形成了内容丰富的硅烯化学．1975年Ilass＊等研究了硅烯和乙炔的加成反应，指出该反应的中间体为硅杂环丙烯，硅杂环丙烯异构化为硅甲基乙炔．Boatz问等利用：j－ZIG（d）基组对金属杂环丙烯小［＊xZC
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| 关 键 词： | 二氟硅杂环丙烯 异构化 氢迁移 势能剖面 |
| 收稿时间： | 1997-07-04 |
| 修稿时间： | 1997-09-15 |
Mechanism of the Isomerization of Difluorosilacyclopropene |
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| Hu Haiquan.Mechanism of the Isomerization of Difluorosilacyclopropene[J].Acta Physico-Chimica Sinica,1998,14(4):349-352. |
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| Authors: | Hu Haiquan |
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| Institution: | Department of Physics,Liaocheng Teacher's College,Liaocheng 252059|College of Chemistry,Shandong University,Jinan 250100 |
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| Abstract: | The isomerization of singlet difluorosilacyclopropene has been studied by using abinitio method with 6-31G(d ) basis set. The transition state with a 3-member cycle of this reactionhas been obtained, and the intrmsic reaction coordmate (IRC) calculation has been performed.The barrier height is 421 .81 kJ.mol -1 (MP2/6-31G(d)/RHF/6-31G(d)) and the released energyis 52.75 kJ.mol- 1 (MP2/6-31G(d)/RHF/6-31G(d)). The relative structure data of the reactant,transition state and product have been given. |
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| Keywords: | Difluorosilacyclopropene Isomerization Hydrogen migration Potential propfile |
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