| NO和HSO偶联及其异构化反应机理 |
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| 引用本文： | 王智香,曹佳.NO和HSO偶联及其异构化反应机理[J].延安大学学报(自然科学版),2014(3):45-47,51. |
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| 作者姓名： | 王智香 曹佳 |
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| 作者单位： | 延安大学 化学与化工学院,陕西 延安,716000 |
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| 基金项目： | 陕西省教育厅专项科研计划项目(2013JK0667)；延安大学青年项目资助( YDQ2013-16)；延安大学化学与化工学院自然科学专项基金资助 |
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| 摘 要： | 采用G2M（CC5）//MPW1PW91/6-311＋G（2df，p）方法，研究了HSO和NO偶联及其异构化反应机理，获得了各物种的几何构型和频率数据，并构建了标题反应的势能剖面。结果表明，该反应存在3条不同路径，优势路径为R（NO＋HSO）→IM1→TS1→IM2，其表观活化能为42.38 kJ· mol-1。此过程为NO中N原子与HSO中O原子偶合形成中间体IM1，接着IM1中SH基团从O（1）原子迁移到O（2）原子上后反应完成。
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| 关 键 词： | HSO NO 偶联 异构化机理 |
Coupling and Its Isomeric Mechanism of HSO and NO |
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| WANG Zhi-xiang,CAO JIA.Coupling and Its Isomeric Mechanism of HSO and NO[J].Journal of Yan'an University(Natural Science Edition),2014(3):45-47,51. |
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| Authors: | WANG Zhi-xiang CAO JIA |
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| Institution: | WANG Zhi-xiang;CAO JIA;School of Chemistry & Chemical Engineering,Yanan University; |
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| Abstract: | Coupling and isomeric mechanism of NO and HSO are calculated at the G2 M（ CC5 ）//MPW1 PW91/6-311＋G（2df,p）level. Geometries and frequencies of all the species are obtained,and potential energy surface is constructed. The result shows that the reaction has three paths,and the major path is R→IM1→TS1→IM2 with the apparent activation energy of 42. 38 kJ·mol-1 . The detailed process of the dominant path is the coupling of N atom in NO with O atom in HSO,leading to the formation of IM1. Subsequently,the transfer of SH group in IM1 from O（1）atom to O（2）atom. |
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| Keywords: | HSO NO coupling isomeric mechanism |
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