| Cl原子与CH2SH自由基反应机理及电子密度拓扑研究 |
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| 引用本文： | 孙翠红,曾艳丽,孟令鹏,郑世钧. Cl原子与CH2SH自由基反应机理及电子密度拓扑研究[J]. 化学学报, 2005, 63(4): 295-300 |
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| 作者姓名： | 孙翠红 曾艳丽 孟令鹏 郑世钧 |
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| 作者单位： | [1]河北师范大学计算量子化学研究所，石家庄050091 [2]河北师范大学计算量子化学研究所，石家庄050091／／石家庄学院化学系，石家庄050000 [3]河北师范大学计算量子化学研究所，石家庄050091／／中国科学院研究生院化学系，北京100039 |
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| 基金项目： | 河北省自然科学基金(No.B2004000147)资助项目. |
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| 摘 要： | 采用MP2(Full)/6-311G(d,p)和B3LYP/6-311G(d,p)找到了反应Cl＋CH2SH→HCl＋CH2S的两个可能的反应通道, 得到了各反应通道的反应物、中间体、过渡态和产物的优化构型、谐振频率. 对反应进程中若干关键点进行了电子密度拓扑分析, 讨论了反应进程中键的断裂、生成和化学键的变化规律, 找到了该反应的结构过渡区(结构过渡态)和能量过渡态, 发现了反应热与结构过渡区之间的关系.
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| 关 键 词： | 自由基反应 能量过渡态 结构过渡态 结构过渡区 电子密度拓扑分析 |
| 收稿时间： | 2004-02-09 |
| 修稿时间： | 2004-10-29 |
Reaction Mechanisms and Topological Studies of ElectronDensity on the Reaction of CH2SH Radical and Cl Atom |
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| SUN,Cui-Honga ZENG,Yan-Lia,b MENG,Ling-Penga ZHENG,Shi-Jun,a. Reaction Mechanisms and Topological Studies of ElectronDensity on the Reaction of CH2SH Radical and Cl Atom[J]. Acta Chimica Sinica, 2005, 63(4): 295-300 |
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| Authors: | SUN Cui-Honga ZENG Yan-Lia b MENG Ling-Penga ZHENG Shi-Jun a |
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| Affiliation: | (Institute of Quantum Chemistry, Hebei Normal University, Shijiazhuang 050091)(Department of Chemistry, College of Shijiazhuang, Shijiazhuang 050000)(Department of Chemistry, Graduate School, Chinese Academy of Sciences, Beijing 100039) |
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| Abstract: | Two possible reaction channels for the reaction of CH2SH＋Cl have been studied at the MP2(Full)/6-311G(d,p) and B3LYP/6-311G(d,p) levels. Geometries of the reactants, intermediates, transition states and products were optimized and IRC calculations were carried out. The computed results show that the reaction proceeds through the addition of a Cl atom to CH2SH by either Cl—C or Cl—S combination to form initial intermediates. The cleavage and formation of the chemical bonds in the reaction pathways have been discussed by the topological analysis of electronic density. The “energy transition state” and the “structure transition state” in both channels of the studied reaction have been found. The calculated results suggest the relationship between the reaction enthalpy and the “structure transition region”. |
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| Keywords: | radical reaction energy transition state structure transition state structure transition region topological analysis of electronic density |
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