Theoretical study of the pH-dependent antioxidant properties of vitamin C.
Molecules acting as antioxidants capable of scavenging reactive oxygen species (ROS) are of utmost importance in the living cell. Vitamin C is known to be one of these molecules. In this study we have analyzed the reactivity of vitamin C toward the [Formula: see text] and [Formula: see text] ROS species, in all acidic, neutral and basic media. In order to do so, density functional theory (DFT) have been used. More concretely, the meta-GGA functional MPW1B95 have been used. Two reaction types have been studied in each case: addition to the ring atoms, and hydrogen/proton abstraction. Our results show that [Formula: see text] is the most reactive species, while [Formula: see text] displays low reactivity. In all three media, vitamin C reactions with two hydroxyl radicals show a wide variety of possible products.
Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center, Donostia, Euskadi, Spain.
Jon I
JI
Mujika
Jon M
JM
Matxain
D000975:Antioxidants / Q000737:chemistry*; D001205:Ascorbic Acid / Q000737:chemistry*; D006863:Hydrogen-Ion Concentration; D017665:Hydroxyl Radical / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D010084:Oxidation-Reduction; D010545:Peroxides / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory; D013816:Thermodynamics
D000975:Antioxidants; D010545:Peroxides; D011522:Protons; D017665:Hydroxyl Radical; D001205:Ascorbic Acid