Antioxidant efficiency of oxovitisin, a new class of red wine pyranoanthocyanins, revealed through quantum mechanical investigations.

Oxovitisin is a natural antioxidant present in aged wine and comes from the chemical transformation undergone by anthocyanins and pyranoanthocyanins. Its antioxidant radical scavenging capacity was theoretically explored by density functional theory (DFT)/B3LYP methods. The O-H bond dissociation energy (BDE), the ionization potential (IP), the proton affinity (PA), and the metal-oxovitisin binding energy (BE) parameters were computed in the gas-phase and in water and benzene solutions. Results provided molecular insight into factors that influence radical scavenging potential of this new class of anthocyanins.