引用本文:
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.
Citation: 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.
Citation: 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.
Theoretical Studies of the Reaction Mechanisms of CH3S+NO2
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.
English
Theoretical Studies of the Reaction Mechanisms of CH3S+NO2
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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Key words:
- Ab initio
- / reaction mechanism
- / methylthiyl radical(CH3S)
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