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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Cardona, Alejandro L. | - |
dc.contributor.author | Blanco, María B. | - |
dc.contributor.author | Teruel, Mariano A. | - |
dc.contributor.author | Ventura, Oscar N. | - |
dc.date.accessioned | 2023-10-26T15:46:31Z | - |
dc.date.available | 2023-10-26T15:46:31Z | - |
dc.date.issued | 2023 | - |
dc.identifier.citation | Cardona, A, Blanco, M, Teruel, M y Ventura, O. "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.doi: 10.1039/d3ea00010a | es |
dc.identifier.uri | https://hdl.handle.net/20.500.12008/40835 | - |
dc.description.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. | es |
dc.format.mimetype | application/pdf | es |
dc.language.iso | en | es |
dc.publisher | Royal Society of Chemistry | es |
dc.relation.ispartof | Environmental Science: Atmospheres 2023 | es |
dc.rights | Las obras depositadas en el Repositorio se rigen por la Ordenanza de los Derechos de la Propiedad Intelectual de la Universidad de la República.(Res. Nº 91 de C.D.C. de 8/III/1994 – D.O. 7/IV/1994) y por la Ordenanza del Repositorio Abierto de la Universidad de la República (Res. Nº 16 de C.D.C. de 07/10/2014) | es |
dc.subject | SULFURO DE METILO ALILICO | es |
dc.subject | FOTOOXIDACION | es |
dc.subject | TEORIA FUNCIONAL DE LA DENSIDAD | es |
dc.title | Mechanistic study of the complex photooxidation of allyl methyl sulfide (AMS): reaction paths and products of addition under different atmospheric conditions | es |
dc.type | Artículo | es |
dc.contributor.filiacion | Cardona Alejandro L., (L.U.Q.C.A), Laboratorio Universitario de Química y Contaminación del Aire, Instituto de Investigaciones en Fisicoquímica de Córdoba (INFIQC), CONICET, Dpto. de Fisicoquímica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba (Córdoba, Argentina) | - |
dc.contributor.filiacion | Blanco María B., (L.U.Q.C.A), Laboratorio Universitario de Química y Contaminación del Aire, Instituto de Investigaciones en Fisicoquímica de Córdoba (INFIQC), CONICET, Dpto. de Fisicoquímica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba (Córdoba, Argentina) | - |
dc.contributor.filiacion | Teruel Mariano A., (L.U.Q.C.A), Laboratorio Universitario de Química y Contaminación del Aire, Instituto de Investigaciones en Fisicoquímica de Córdoba (INFIQC), CONICET, Dpto. de Fisicoquímica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba (Córdoba, Argentina) | - |
dc.contributor.filiacion | Ventura Oscar N., Computational Chemistry and Biology Group (CCBG), Detema, Facultad de Química, Universidad de la República (Montevideo, Uruguay) | - |
dc.rights.licence | Licencia Creative Commons Atribución - No Comercial (CC - By-NC 4.0) | es |
dc.identifier.doi | 10.1039/d3ea00010a | - |
Aparece en las colecciones: | Publicaciones académicas y científicas - Facultad de Química |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | ||
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AA Cardona, A. L. et al Environmental Science Atmospheres 2023.pdf | 1,99 MB | Adobe PDF | Visualizar/Abrir |
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