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arXiv · 1207.1092

Solvent effect on the Thermodynamics of the Oxidation of Potential Antioxidant Garlic Compounds

M. F. Andrada·E. G. Vega Hissi·J. C. Garro Martínez·Graciela N. Zamarbide·Mario R. Estrada·Imre G. Csizmadia
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Abstract

Antioxidant capacity of garlic has been attributed to organic sulfur compounds such us allyl methyl disulfide. Using quantum chemical calculations at B3LYP/6-31+G (d) and G3MP2B3/6-31+G (d) levels of theory, we study three possible oxidation reactions of this compound against hydrogen peroxide, a reactive oxygen species, from a thermodynamic point of view. Because these reactions are supposed to occur in biological media, solvent effect was taken into consideration. Oxidation over the double bond that leads to the formation of an epoxide is more thermodynamically feasible, limiting the antioxidant capacity of this compound.

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M. F. Andrada, E. G. Vega Hissi, J. C. Garro Martínez, Graciela N. Zamarbide, Mario R. Estrada, Imre G. Csizmadia. 2012-07-04. Solvent effect on the Thermodynamics of the Oxidation of Potential Antioxidant Garlic Compounds. https://arxiv.org/abs/1207.1092

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