| 亚锗基卡宾及取代亚锗基卡宾与环氧乙烷抽提反应机理的密度泛函理论研究 |
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| 引用本文： | 卢秀慧,车昕,李永庆,王智娜.亚锗基卡宾及取代亚锗基卡宾与环氧乙烷抽提反应机理的密度泛函理论研究[J].化学物理学报,2011,24(3):311-314. |
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| 作者姓名： | 卢秀慧 车昕 李永庆 王智娜 |
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| 作者单位： | 济南大学化学化工学院，济南250022;济南大学化学化工学院，济南250022;济南大学化学化工学院，济南250022;济南大学化学化工学院，济南250022 |
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| 摘 要： | 采用B3LYP/6-311G(d,p)方法研究了单重态亚锗基卡宾及取代亚锗基卡宾X2Ge=C:(X=H, F, Cl, CH3)与环氧乙烷的氧转移反应机理. 结果表明， 由于环氧乙烷中氧上的2p孤对电子向X2Ge=C:中C上的2p空轨道迁移，形成了p→p授受键，从而生成了各中间体. 随着p→p授受键的不断加强(即C-O键的逐渐缩短)，中间体经过渡态生成了抽提产物. 取代基的电负性是影响该类反应的主要因素，取代基的电负性越大，反应的活化能越小
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| 关 键 词： | ：亚锗基卡宾，抽提反应，环氧乙烷，势能面 |
| 收稿时间： | 2011/2/15 0:00:00 |
DFT Study of Mechanism of Extraction Reaction Between Germylene Carbene (H2Ge=C:) and Its Derivatives and Ethylene Oxide |
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| Xiu-hui Lu,Xin Che,Yong-qing Li and Zhi-na Wang.DFT Study of Mechanism of Extraction Reaction Between Germylene Carbene (H2Ge=C:) and Its Derivatives and Ethylene Oxide[J].Chinese Journal of Chemical Physics,2011,24(3):311-314. |
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| Authors: | Xiu-hui Lu Xin Che Yong-qing Li and Zhi-na Wang |
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| Institution: | School of Chemistry and Chemical Engineering, University of Ji'nan, Ji'nan 250022, China;School of Chemistry and Chemical Engineering, University of Ji'nan, Ji'nan 250022, China;School of Chemistry and Chemical Engineering, University of Ji'nan, Ji'nan 250022, China;School of Chemistry and Chemical Engineering, University of Ji'nan, Ji'nan 250022, China |
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| Abstract: | |
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| Keywords: | Germylene carbene Extraction reaction Ethylene oxide Potential energy surface |
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