| CH3O与ClO双自由基反应机理的量子化学研究 |
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| 引用本文： | 赵岷,刘朋军,常鹰飞,孙昊,苏忠民,王荣顺.CH3O与ClO双自由基反应机理的量子化学研究[J].化学学报,2005,63(11):1013-1017. |
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| 作者姓名： | 赵岷 刘朋军 常鹰飞 孙昊 苏忠民 王荣顺 |
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| 作者单位： | (东北师范大学化学学院 功能材料化学研究所 长春 130024);(渤海大学化学化工学院 锦州 121000) |
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| 摘 要： | 在QCISD(T)/6-311＋G(d,p)//B3LYP/6-311＋G(3df,3pd)水平上, 对CH3O与ClO双自由基反应进行了理论研究. 结果表明, 该反应共有三个反应通道, 产物分别为HOCl＋CH2O, CH2O2＋HCl和CH3Cl＋O2(1Δ). 不论从动力学角度, 还是从热力学角度看, 形成产物HOCl＋CH2O的通道均是最有利的, 因此为主要反应通道, 这与实验观察到的结果是一致的.
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| 关 键 词： | CH3O ClO 反应机理 过渡态 |
| 收稿时间： | 2004-6-23 |
| 修稿时间： | 2005-1-28 |
Quantum Chemical Investigation of the Reaction Mechanism of CH3O with ClO |
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| Institution: | (Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024)(College of Chemistry and Chemical Engineering, Bohai University, Jinzhou 121000) |
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| Abstract: | The mechanism for the double radicals reaction of CH3O with ClO has been investigated theoretically at QCISD(T)/6-311＋G(d,p)//B3LYP/6-311＋G(3df,3pd) level. The results show that the reaction has three channels, yielding the products of HOCl＋CH2O, CH2O2＋HCl and CH3Cl＋O2(1Δ), respectively. The route to produce HOCl＋CH2O was most favorable no matter whether it was considered from the viewpoint of kinetics or thermodynamics. Thus, the channel producing HOCl＋CH2O is the main one in agreement with experiment. |
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| Keywords: | CH3O ClO reaction mechanism transition state |
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