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To elucidate the different lipid-oxidation potentials of aminoxyl antioxidants, a kind of combined density functional theory (DFT) method was employed to calculate C—H bond dissociation enthalpies (BDEs) of a model linoleic acid (LH) and O—H BDEs of hydrogenated aminoxyls. The higher the O—H BDE is,the more potent the aminoxyl to abstract the H-atom from LH and the stronger the LH-oxidation potential. Accordingly,the prooxidant activity differences of aminoxyls were elucidated by the different O—H BDEs of hydrogenated aminoxyls,which were further clarified in terms of distinct electronic effects of the substituents.
To elucidate the different lipid-oxidation potentials of aminoxyl antioxidants, a kind of combined density functional theory (DFT) method was employed to calculate C-H bond dissociation enthalpies (BDEs) of a model linoleic acid (LH) and O-H BDEs of hydrogenated aminoxyls. The higher the O-H BDE is, the more potent the aminoxyl to LH and the stronger the LH-oxidation potential. The prooxidant activity differences of aminoxyls were elucidated by the different O-H BDEs of hydrogenated aminoxyls, which were further clarified in terms of distinct electronic effects of the substituents.