2023
DOI: 10.1039/d3ea00010a
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Mechanistic study of the complex photooxidation of allyl methyl sulfide (AMS): reaction paths and products of addition under different atmospheric conditions

Abstract: The addition mechanism of the OH-initiated oxidation of Allyl Methyl Sulfide (AMS) under atmospheric conditions was studied theoretically both by density functional theory (DFT) and the SVECV-f12 composite method. We...

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Cited by 2 publications
(1 citation statement)
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“…20 The reaction of the hydroxyl radical with sulphide ( 1 ) led to the radical intermediate 3 , which could react with another molecule of H 2 O 2 to produce intermediate 4 and regenerate the hydroxyl radical to continue the radical reaction chain. 21 Dehydration of 4 occurred quickly to produce the final product 2. Bearing a SO, the electron density of sulphur in 2 significantly decreased.…”
Section: Resultsmentioning
confidence: 99%
“…20 The reaction of the hydroxyl radical with sulphide ( 1 ) led to the radical intermediate 3 , which could react with another molecule of H 2 O 2 to produce intermediate 4 and regenerate the hydroxyl radical to continue the radical reaction chain. 21 Dehydration of 4 occurred quickly to produce the final product 2. Bearing a SO, the electron density of sulphur in 2 significantly decreased.…”
Section: Resultsmentioning
confidence: 99%