Sesamol is a related antioxidant to the vitamin E

The structure-antioxidant capacity of sesamol was elucidated using quantum chemistry calculations with the Density Functional Theory at the DFT/B3LYP/6-31G(d,p) level of theory. According to HOMO, ionization potential, bond dissociation energy, and stabilization energy, the hydrogen transfer shows better structural relationship when compared to electron transfer. Sesamol was less active than trolox. Ether moiety and additional hydroxyl act as electron donation groups. Hydroxyl groups in the meta and para-positions contribute to the resonance effect of different way. The opening ether ring and the introduction of hydroxyl groups decreases the BDEOH and when compared to phenol, resulting in better antioxidant capacity when compared to ΔEisovalues.

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