期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 53, 期 1, 页码 66-75出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci300354s
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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.
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