Theoretical Insight into Antioxidant Mechanism of Caffeic Acid Against Hydroperoxyl Radicals in Aqueous Medium at Different pH-Thermodynamic and Kinetic Aspects.

ABSTRACT: In this study, the DFT/M062X/PCM method was applied to investigate thermodynamic and kinetic aspects of reactions involved in possible mechanisms of antioxidant activity of caffeic acid against HOO^● radicals in aqueous medium at different pH values. Kinetic parameters of the reactions involved in HAT (Hydrogen Atom Transfer), RAF (Radical Adduct Formation), and SET (Single Electron Transfer) mechanisms, including reaction energy barriers and bimolecular rate constants, were determined, and identification and characterization of stationary points along the reaction pathways within HAT and RAF mechanisms were performed. Inspection of geometrical parameters and spin densities of the radical products formed within HAT and RAF mechanisms revealed that they are stabilized by hydrogen

SUBMITTER: Kowalska-Baron A 

PROVIDER: S-EPMC11641784 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature