On the energetics of homolytic and heterolytic OH bond cleavage in flavonoids

► Gas-phase B3LYP/6-311++G** study of eight flavonoids. ► Investigation of three mechanisms of phenolic antioxidants action. ► Calculation of reaction enthalpies for homolytic and heterolytic OH bond cleavage. ► Structural effects on BDE, IP, PDE, PA and ETE evaluated.