New Mechanism for the Atmospheric Oxidation of Dimethyl Sulfide. The Importance of Intramolecular Hydrogen Shift in a CH3SCH2OO Radical

Wu Runrun; Wang Sainan; Wang Liming

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >New Mechanism for the Atmospheric Oxidation of Dimethyl Sulfide. The Importance of Intramolecular Hydrogen Shift in a CH3SCH2OO Radical

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New Mechanism for the Atmospheric Oxidation of Dimethyl Sulfide. The Importance of Intramolecular Hydrogen Shift in a CH3SCH2OO Radical

机译：二甲基硫醚大气氧化的新机理。 CH3SCH2OO自由基中分子内氢转移的重要性

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Theoretical study has been carried out on the fate of methylthiomethylperoxy radical (CH3SCH2OO, MSP) in the atmosphere. The intramolecular H-shift followed by recombination with O-2, MSP -> CH2SCH2OOH -> OOCH2SCH2OOH (MSPO2), is found to be fast enough, that is, 2.1 s(-1) at 293 K, to compete with and even surpass the possible bimolecular reactions of MSP with NOx, HO2, and RO2 in the remote marine atmosphere. MSPO2 would also undergo another intramolecular H-shift and decompose to the most important intermediate HOOCH2SCHO instead of the CH3SCH2O radical. HOOCH2SCHO would be further oxidized via the route as HOOCH2SCO (by OH radical) -> HOOCH2S (by decomposition) -> HOOCH2SO (by O-3 or NO2) -> HOOCH2SO2 (by O-3 and NO2) -> OH + CH2O + SO2 (by decomposition). Our calculations suggest a drastically different oxidation mechanism for dimethyl sulfide (CH3SCH3, DMS) in the remote marine atmosphere.

机译：已经对大气中甲硫基甲基过氧自由基（CH3SCH2OO，MSP）的命运进行了理论研究。分子内的H位移，然后与O-2，MSP-> CH2SCH2OOH-> OOCH2SCH2OOH（MSPO2）重组，被发现足够快，即在293 K时为2.1 s（-1），可以竞争甚至超过在遥远的海洋大气中，MSP与NOx，HO2和RO2可能发生的双分子反应。 MSPO2还将经历另一个分子内H位移，并分解为最重要的中间体HOOCH2SCHO而不是CH3SCH2O自由基。 HOOCH2SCHO将通过以下途径进一步氧化：HOOCH2SCO（通过OH自由基）-> HOOCH2S（通过分解）-> HOOCH2SO（通过O-3或NO2）-> HOOCH2SO2（通过O-3和NO2）-> OH + CH2O + SO2（通过分解）。我们的计算结果表明，在偏远的海洋大气中，二甲基硫（CH3SCH3，DMS）的氧化机理截然不同。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2015年第1期|共6页
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Wu Runrun; Wang Sainan; Wang Liming;
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机译：二甲基硫醚大气氧化的新机理。 CH3SCH2OO自由基中分子内氢转移的重要性
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New Mechanism for the Atmospheric Oxidation of Dimethyl Sulfide. The Importance of Intramolecular Hydrogen Shift in a CH3SCH2OO Radical

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