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. shu

Theoretical Studies of the Reaction Mechanisms of CH₃S+NO₂

1.
School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100;
2.
Department of Chemical Engineering, Shandong Institute of Light Industry, Jinan 250100

Received Date: 22 November 2001

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.
- Ab initio,
- reaction mechanism,
- methylthiyl radical(CH₃S)
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