| 邻位吡啶自由基多通道分解反应的动力学和反应机理研究 |
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| 引用本文： | 程学礼,李丽清,李桂新,赵燕云,李衍飞.邻位吡啶自由基多通道分解反应的动力学和反应机理研究[J].中国化学,2005,23(8):1017-1020. |
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| 作者姓名： | 程学礼 李丽清 李桂新 赵燕云 李衍飞 |
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| 作者单位： | [1]Department of Chemistry, Taishan University, Tai＇an, Shandong 271021, China [2]Department of Biological Engineering, Taishan University, Tai＇an, Shandong 271021, China [3]Department of Chemical Engineering, Taishan University, Tai＇an, Shandong 271021, China |
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| 基金项目： | Project supported by the Postgraduate Foundation of Taishan University（No. Y03-2-01）. |
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| 摘 要： | Utilizing Gaussian94 program package, all species involved in decomposition reactions of o-pyridyl radical were optimized fully at B3LYP/6-311＋＋G^＊＊ level. Intrinsic reaction coordinate calculations were employed to confirm the connections of the transition states and products, and transition states were ascertained by the number of imaginary frequency （0 or 1）. The reaction mechanism was elucidated by the vibrational mode analysis and electronic population analysis, and the reaction rate constants were calculated with transition state theory.
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| 关 键 词： | o-吡啶自由基 反应速率常数 振动方式分析 聚通道分解反应 反应机理 |
| 收稿时间： | April 19,2004 |
| 修稿时间： | April 19,2004 |
Reaction Mechanism and Dynamic Investigations of Poly-channel Decomposition Reactions of o-Pyridyl Radical |
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| Cheng XueLi;Li LiQing;Li GuiXin;Zhao YanYun;Li YanFei.Reaction Mechanism and Dynamic Investigations of Poly-channel Decomposition Reactions of o-Pyridyl Radical[J].Chinese Journal of Chemistry,2005,23(8):1017-1020. |
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| Authors: | Cheng XueLi;Li LiQing;Li GuiXin;Zhao YanYun;Li YanFei |
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| Abstract: | Utilizing Gaussian94 program package, all species involved in decomposition reactions of o‐pyridyl radical were optimized fully at B3LYP/6‐311++G** level. Intrinsic reaction coordinate calculations were employed to confirm the connections of the transition states and products, and transition states were ascertained by the number of imaginary frequency (0 or 1). The reaction mechanism was elucidated by the vibrational mode analysis and electronic population analysis, and the reaction rate constants were calculated with transition state theory. |
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| Keywords: | o-pyridyl free radical vibrational mode analysis population analysis reaction rate constant |
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