| CH3SS与XO(X=F,Cl,Br)反应过程的电子密度拓扑研究 |
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| 引用本文： | 李晓艳,孟令鹏,曾艳丽,郑世钧. CH3SS与XO(X=F,Cl,Br)反应过程的电子密度拓扑研究[J]. 化学学报, 2009, 67(18): 2102-2108 |
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| 作者姓名： | 李晓艳 孟令鹏 曾艳丽 郑世钧 |
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| 作者单位： | 河北师范大学计算量子化学研究所,石家庄,050016;河北师范大学计算量子化学研究所,石家庄,050016;河北师范大学计算量子化学研究所,石家庄,050016;河北师范大学计算量子化学研究所,石家庄,050016 |
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| 基金项目： | 国家自然科学基金(Nos20771013,20801017);;河北省自然科学基金(NoB2008000141);;河北省教育厅基金项目(No2007123);;河北师范大学博士基金(NoL2008B06)资助课题 |
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| 摘 要： | 利用MP2/6-311＋＋G(d,p)//B3LYP/6-311＋＋G(d,p)对CH3SS与XO (X＝F, Cl, Br)的反应机理进行了研究. 着重从电子密度拓扑分析角度讨论了化学键的生成和断裂. 计算结果表明单线态反应为主要反应通道, 且由于该通道的反应能垒低、放热明显, 说明CH3SS与XO在大气中比较容易进行. 电子密度拓扑分析表明, 在单线态抽氢反应通道中存在着四元环状过渡结构, 随着反应进行, 此四元环状过渡结构通过一个T-型结构变为三元环状过渡结构, 最后环状结构消失得到产物.
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| 关 键 词： | 电子密度拓扑分析 结构过渡区 结构过渡态 |
| 收稿时间： | 2008-06-26 |
| 修稿时间： | 2008-10-28 |
Topological Analysis of Electronic Density on the Reactions of CH3SS with XO (X=F, Cl and Br) |
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| Li Xiaoyan,Meng Lingpeng,Zeng Yanli,Zheng Shijun. Topological Analysis of Electronic Density on the Reactions of CH3SS with XO (X=F, Cl and Br)[J]. Acta Chimica Sinica, 2009, 67(18): 2102-2108 |
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| Authors: | Li Xiaoyan Meng Lingpeng Zeng Yanli Zheng Shijun |
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| Affiliation: | (Institute of Computational Quantum Chemistry, College of chemistryChemistry, Hebei Normal University, Yuhua Road, Shijiazhuang, 050016) |
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| Abstract: | The reaction mechanism of CH3SS with XO(X=F,Cl,Br)has been studied at MP2/6-311++ G(d,p)//B3LYP/6-311++G(d,p)level.The breakage and formation of the chemical bonds in the main reaction channel have been discussed by the topological analysis method of electronic density.The calculated results show that because of the low energy barrier and high exothermicity,the reaction of CH3SS with XO could occur easily in the atmosphere.Furthermore,the topological analysis shows that a four-membered ring structure exists... |
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| Keywords: | topological analysis of electronic density structure transition region structure transition state |
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