تقرير
Solvent effect on the Thermodynamics of the Oxidation of Potential Antioxidant Garlic Compounds
| العنوان: | Solvent effect on the Thermodynamics of the Oxidation of Potential Antioxidant Garlic Compounds |
|---|---|
| المؤلفون: | Andrada, M. F., Hissi, E. G. Vega, Martínez, J. C. Garro, Zamarbide, Graciela N., Estrada, Mario R., Csizmadia, Imre G. |
| سنة النشر: | 2012 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics, Physics - Biological Physics |
| الوصف: | 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. Comment: This paper has been rejected by the journal many years ago and has not been submitted elsewhere as it is here |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/1207.1092 |
| رقم الأكسشن: | edsarx.1207.1092 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |