| 二氟硅烯与甲醛环加成反应机理的理论研究 |
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| 引用本文： | 卢秀慧,刘成卜,邓从豪.二氟硅烯与甲醛环加成反应机理的理论研究[J].物理化学学报,1999,15(1):78-81. |
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| 作者姓名： | 卢秀慧 刘成卜 邓从豪 |
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| 作者单位： | Chemistry Department ,Jinan University,Jinan 250002,Theoretical Chemistry Group,Shandong University,Jinan 250100 |
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| 摘 要： |
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| 关 键 词： | 二氟硅烯 环加成反应 从头算 过渡态 |
| 收稿时间： | 1998-01-19 |
| 修稿时间： | 1998-04-16 |
Theoretical Study on Mechanism of Cycloaddition Reaction of Difluorosilylene with Formaldehyde |
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| Lu Xiu-Hui,Liu Cheng-Bu,Deng Cong-Hao.Theoretical Study on Mechanism of Cycloaddition Reaction of Difluorosilylene with Formaldehyde[J].Acta Physico-Chimica Sinica,1999,15(1):78-81. |
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| Authors: | Lu Xiu-Hui Liu Cheng-Bu Deng Cong-Hao |
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| Institution: | Chemistry Department ,Jinan University,Jinan 250002|Theoretical Chemistry Group,Shandong University,Jinan 250100 |
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| Abstract: | The mechanism of the cycloadditohn reaction of singlet difluorosilylene with formaldehyde have been studied by RHF/6-311G* gradient method. The electron correlation energy corrections of energies for all the structures were computed using second-order Moller-Plesset perturbation theory(MP2). The results show that this reaction proceeds via two steps:1)Difluorosilylene and formaldehyde form an intermediate complex, it is an exothermal reaction with no barrier.2) The intermediate complex isomerizes to form the product, after being corrected by zero-point energies, the barrier is 127.28 kJ?mol-1 (MP2/6-311G* 6-311G*). |
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| Keywords: | Difluorosilylene Cyycloaddition Ab initio calculation Transitional states |
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