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Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical

Diaz, Mario Guillermo et al · Springer/Plenum Publishers · 2019

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Autore / responsabile
Diaz, Mario Guillermo et al
Editore
Springer/Plenum Publishers
Anno
2019
ISSN
1040-0400
ISSN
1040-0400
Lingua
Inglés

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An in silico analysis of the oxidation mechanism of allyl methyl disulfide (AMDS) by hydroxyl radical was achieved at DFT level using B3LYP, CAM-B3LYP, M06-2X, and BMK functionals and 6-311++G(3df,2p) triple-zeta basis set. The calculations were carried out in both gas and aqueous phases using the SMD model (density-based solvation model). Three potential reactions were proposed according to results of Fukui function; in reactions 1 and 2, the hydroxyl radical attacks the sulfur atom breaking the disulfide bond and the reaction 3 is a hydrogen atom subtraction reaction. The respective structures of transition states (TSs) were found. Intrinsic reaction coordinate (IRC) calculations were performed for the three reactions, and their rates and equilibrium constants were calculated. When the solvent effect is taken into account, the four DFT functionals employed designate R3 (a subtraction reaction) as the fastest reaction. Thus, we elucidated the thermodynamic and kinetic feasibility of the proposed oxidation reactions. Fil: Diaz, Mario Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina Fil: Andrada, Matias Fernando. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina

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APA 7

Diaz, M. G. E. A. (2019). Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical. http://hdl.handle.net/11336/87836

MLA

Diaz, Mario Guillermo et al. "Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical." 2019. http://hdl.handle.net/11336/87836.

Chicago

Diaz, Mario Guillermo et al. 2019. "Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical.". http://hdl.handle.net/11336/87836.

Harvard

Diaz, M. G. E. A. 2019, Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical, Springer/Plenum Publishers, available at: http://hdl.handle.net/11336/87836 [Accessed 10 Aug. 2026].

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Titolo
Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical
Autore / collaboratori
Diaz, Mario Guillermo et al
Editore
Springer/Plenum Publishers
Anno di pubblicazione
2019
ISSN
1040-0400
ISSN
1040-0400
Lingua
Inglés

Soggetti

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ALLYL METHYL DISULFIDE; DENSITY FUNCTIONAL THEORY; HYDROXYL RADICAL; INTRINSIC REACTION COORDINATES; REACTIVE OXYGEN SPECIES; https://purl.org/becyt/ford/1.4; https://purl.org/becyt/ford/1
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