Antioxidant Properties of Phenolic Compounds:  H-Atom versus Electron Transfer Mechanism

Density functional theory (DFT) calculations were performed to evaluate the antioxidant activity of molecules commonly present in many Mediterranean foods. A series of interesting systems, including tyrosol, hydroxytyrosol, gallic, and caffeic acids, belonging to the family of phenols, resveratrol of the stilbenes family, epicatechin, kaempferol, and cianidin as examples of flavonoids and, at last, a simplified model of α-tocopherol (6-hydroxy-2,2,5,7,8-pentamethylchroman (HPMC)) were studied. Conformational behavior was examined at the B3LYP/6-311++G(3df,2p) level of theory, in the gas phase and in two solvents with different polarity (water and benzene), with the aim to compute the bond dissociation enthalpy…

• MD
  Ministero dell’Istruzione, dell’Università e della Ricerca