Theoretical enthalpies of formation and O–H bond dissociation enthalpy of an α-tocopherol model and its free radical
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Abstract:

AbstractUsing DFT computations (B3LYP and BHandHLYP functionals) with isodesmic reactions as working chemical reactions, and extended basis sets with diffuse functions, the standard enthalpies of formation of an α-tocopherol model (where the aliphatic chain and the neighbour methyl group have been changed to hydrogen atoms) and its free radical α-tocopheroxy were theoretically estimated for the first time: −79.4 ± 2.0, and −54.9 ± 2.0 kcal mol−1, respectively. These enthalpies of formation correspond to the O–H bond dissociation enthalpy of BDE(O–H)=76.6 ± 2.0 kcal mol−1, in excellent agreement with the gas-phase experimental value for natural α-tocopherol, which lends confidence to the method and model used.

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