| 1-氟-1,1- 二氯乙烷与氟原子反应的理论研究 |
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| 引用本文： | 郭佳,赵清岚.1-氟-1,1- 二氯乙烷与氟原子反应的理论研究[J].化学研究,2011,22(6):82-84. |
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| 作者姓名： | 郭佳 赵清岚 |
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| 作者单位： | 河南大学化学化工学院,河南开封,475004 |
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| 摘 要： | 利用密度泛函理论研究了CH3CCl2F与F原子的反应机理.在MPW1K水平下计算了反应物、过渡态和产物的几何构型和频率,并进一步利用内禀反应坐标理论获得了反应的最小能量路径；在G3(MP2)水平下对所有驻点进行了单点能量校正.结果表明,CH3CCl2F与F原子的反应存在两个H迁移反应通道:CH2H′CCl 2F+F→C...
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| 关 键 词： | 反应机理 CH2 H′CCl2F 密度泛函理论 |
Theoretical mechanism study on the reaction of fluorine atom with CH_3CCl_2F |
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| GUO Jia,ZHAO Qing-lan.Theoretical mechanism study on the reaction of fluorine atom with CH_3CCl_2F[J].Chemical Research,2011,22(6):82-84. |
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| Authors: | GUO Jia ZHAO Qing-lan |
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| Institution: | GUO Jia,ZHAO Qing-lan (College of Chemistry and Chemical Engineering,Henan University,Kaifeng 475004,Henan,China) |
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| Abstract: | The reaction mechanism of CH3CCl2F with F is studied by density functional theory.The geometries and frequencies of all stationary points are calculated at the MPW1K/6-311＋G（d,p） level.The minimum energy path（MEP） is calculated at the same level by intrinsic reaction coordinate（IRC） theory to confirm that the transition state really connects the minimums along the reaction path.Finally,the potential profile is refined at the G3（MP2） level.Results show that two reaction pathways are available：CH2H′CCl2F＋FCHH′CCl2F＋HF（Ra）CH2CCl2F＋H′F（Rb） |
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| Keywords: | reaction mechanism CH2H′CCl2F DFT |
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