| Theoretical Studies of the Reaction Mechanisms of CH3S＋NO2 |
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| 引用本文： | ShaoKunWANG JianHuaZHOU 等.Theoretical Studies of the Reaction Mechanisms of CH3S＋NO2[J].中国化学快报,2002,13(8):805-808. |
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| 作者姓名： | ShaoKunWANG JianHuaZHOU |
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| 作者单位： | [1]SchoolofChemistryandChemicalEngineering,ShandongUniversity,Jinan250100 [2]DepartmentofChemicalEngineering,ShandongInstituteofLightIndustry,Jinan250100 |
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| 基金项目： | We are grateful for the financial support from the research fund for the doctoral program of higher education of China. |
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| 摘 要： | The potential energy surface for the CH3S NO2 reaction has been studied using the ab initio G3(MP2) method. A variety of possible complexes and saddle points along the minimum energy reaction paths have been characterized at UMP2 (full)/6-31G(d) level. The calculations reveal dominating reaction mechanisms of the title reaction: CH3S NO2 firstly produce intermediate CH3SONO,then break up into CH3SO NO. The results are valuable to understand the atmospheric sulfur compounds oxidation mechanism.
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| 关 键 词： | 反应机理 从头计算法 甲基硫基团 二氧化氮 |
Theoretical Studies of the Reaction Mechanisms of CH3S + NO2 |
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| Shao Kun WANG,Qing Zhu ZHANG,Jian Hua ZHOU,Yue Shu GU.Theoretical Studies of the Reaction Mechanisms of CH3S + NO2[J].Chinese Chemical Letters,2002,13(8):805-808. |
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| Authors: | Shao Kun WANG Qing Zhu ZHANG Jian Hua ZHOU Yue Shu GU |
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| Abstract: | The potential energy surface for the CH3S + NO2 reaction has been studied using the ab initio G3 (MP2) method. A variety of possible complexes and saddle points along the minimum energy reaction paths have been characterized at UMP2 (full)/6-31G(d) level. The calculations reveal dominating reaction mechanisms of the title reaction: CH3S + NO2 firstly produce intermediate CH3SONO, then break up into CH3SO + NO. The results are valuable to understand the atmospheric sulfur compounds oxidation mechanism. |
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| Keywords: | Ab initio reaction mechanism methylthiyl radical (CH3S) |
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