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dc.contributor.author
Ladino Cardona, Miyer Alejandro
dc.contributor.author
Blanco, Maria Belen
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Ventura, Oscar N.
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Teruel, Mariano Andres
dc.date.available
2021-02-11T13:16:59Z
dc.date.issued
2019-05
dc.identifier.citation
Ladino Cardona, Miyer Alejandro; Blanco, Maria Belen; Ventura, Oscar N.; Teruel, Mariano Andres; Tropospheric degradation of propanethiol initiated by Cl radicals: Kinetics, mechanism and computational studies; Elsevier Science; Chemical Physics Letters; 723; 5-2019; 69-75
dc.identifier.issn
0009-2614
dc.identifier.uri
http://hdl.handle.net/11336/125447
dc.description.abstract
The rate coefficient for the reaction of Cl radicals with n-propanethiol has been determined at 298 K and atmospheric pressure to be: (2.37 ± 0.66) × 10−10 cm3 molecule−1 s−1. Dipropyl disulfide, sulfur dioxide, and propionaldehyde, were observed as main reaction products. The yield of formation of dipropyl disulfide was quantified. Potential energy surfaces and thermodynamic data at 298 K were calculated for the gauche and trans conformers of n-propanethiol using the CBS-QB3, M06-D3/cc-pVTZ and M06-2X/cc-pVTZ levels of theory. We concluded that the formation of the prereactive complex in which chlorine is ‘bound’ to the sulfur atom is the decisive step in the reaction paths.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
First kinetic study for CH3CH2CH2SH + Cl at atmospheric pressure and 298 K
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(CH3CH2CH2)2S2, CH3CH2C(O)H and SO2 identified as major products.
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The prereactive complex has a determining role in the reaction path
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SH and CH abstraction proceed always from the same pre-reactive complex.
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Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Tropospheric degradation of propanethiol initiated by Cl radicals: Kinetics, mechanism and computational studies
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-11-17T18:36:17Z
dc.journal.volume
723
dc.journal.pagination
69-75
dc.journal.pais
Países Bajos
dc.description.fil
Fil: Ladino Cardona, Miyer Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.description.fil
Fil: Blanco, Maria Belen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.description.fil
Fil: Ventura, Oscar N.. Universidad de la República Facultad de Química; Uruguay
dc.description.fil
Fil: Teruel, Mariano Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.journal.title
Chemical Physics Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.cplett.2019.03.032
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0009261419302118
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