| CH3CHF2与VO2+的反应机理 |
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| 引用本文： | 陈新,徐光年.CH3CHF2与VO2+的反应机理[J].原子与分子物理学报,2017,34(5):804-810. |
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| 作者姓名： | 陈新 徐光年 |
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| 作者单位： | 皖西学院材料与化工学院 |
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| 摘 要： | 采用密度泛函方法在B3LYP/ 6-311G (2d, p)水平上研究了CH3CHF2与VO2+反应生成CH2=CF2 (H2消除反应), CH2=CHF(HF消除反应)和CH3CFO的机理。计算结果表明以上三种反应中，H2消除反应最容易发生。计算结果证明了相邻碳原子上的氢原子有利于C-F键的断裂。
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| 关 键 词： | 单线态VO2+ CH3CHF2 H2消除反应 HF消除反应 |
| 收稿时间： | 2016/6/21 0:00:00 |
| 修稿时间： | 2016/7/5 0:00:00 |
Reaction Mechanism between CH3CHF2 and Singlet VO2+: A DFT Insight |
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| Chen Xin and Xu Guang-Nian.Reaction Mechanism between CH3CHF2 and Singlet VO2+: A DFT Insight[J].Journal of Atomic and Molecular Physics,2017,34(5):804-810. |
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| Authors: | Chen Xin and Xu Guang-Nian |
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| Abstract: | Formation mechanisms of CH2=CF2 (H2 elimination reaction), CH2=CHF
(HF elimination reaction) and CH3CFO between singlet VO2+ and CH3CHF2 were investigated by using density functional theory (DFT) methods at B3LYP/ 6-311G (2d, p) level. Calculation results indicate that formation of CH2=CHF (HF elimination reaction) is the most preferred reaction route among the above-mentioned three reaction channels. Calculation results confirm that the interaction of a H atom on an adjacent carbon can lower the activation barrier for the cleavage of the C-F bond. |
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| Keywords: | Singlet VO2+ CH3CHF2 H2 elimination reaction HF Elimination Reaction |
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