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Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.12008/49914 How to cite
Title: Mechanistic study of the complex photooxidation of allyl methyl sulfide (AMS) : reaction paths and products of addition under different atmospheric conditions
Authors: Cardona, Alejandro L.
Blanco, María B.
Teruel, Mariano A.
Ventura, Oscar N.
Type: Artículo
Descriptors: SULFURO DE METILO ALILICO, FOTOOXIDACION, TEORIA FUNCIONAL DE LA DENSIDAD
Issue Date: 2023
Abstract: The addition mechanism of the OH-initiated oxidation of allyl methyl sulfide (AMS) under atmospheric conditions was studied theoretically using both density functional theory (DFT) and the SVECV-f12 composite method. We found that the addition does not occur directly but rather through a pre-reactive complex that serves as a previous stage for addition at both the C1 and C2 positions. However, based on thermodynamics the addition at C2 possibly occurs by branching of the C1 addition mechanism. Once the addition proceeds, the reaction with O2 under atmospheric conditions produces RO2 radicals that can decompose in multiple ways. Complex mechanisms of intramolecular rearrangement and decomposition both in the absence and presence of NOx have been examined. The thermodynamically most favourable decomposition paths produce 2-hydroxy-acetaldehyde, 2-methyl-thio-acetaldehyde, formaldehyde, and the methyl thiomethyl peroxy (MSP) intermediate. This latter species is proposed as the main source of sulfur dioxide (SO2), which is the product found in the highest yield during the experimental determinations.
Publisher: Royal Society of Chemistry
IN: Environmental Science: Atmospheres, 2023
Citation: Cardona, A., Blanco, M., Teruel, Mariano A. y otro. Mechanistic study of the complex photooxidation of allyl methyl sulfide (AMS) : reaction paths and products of addition under different atmospheric conditions. Environmental Science: Atmospheres [en línea] 2023. 15 p. DOI: 10.1039/d3ea00010a
License: Licencia Creative Commons Atribución - No Comercial (CC - By-NC 4.0)
Appears in Collections:Publicaciones académicas y científicas - Facultad de Química

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