COMPUTATIONAL STUDY OF MOLECULAR STRUCTURES AND ANTIOXIDANT MECHANISM OF OVOTHIOLS
Keywords:ovothiols, antioxidant, HAT, SET-PT, BDE, IE, PDE, density functional theory.
In this paper, the molecular structure and antioxidant activity of ovothiols (OSH) have been
studied by using four DFT functionals, namely B3LYP, B3PW91, X3LYP, M06 with the basis
set of 6-311++G(2df,2p). Two major antioxidant mechanisms, namely, hydrogen atom transfer
(HAT) and stepwise electron transfer-proton transfer (SET-PT) have been investigated and
applied on three optimized conformations of ovothiols. Bond dissociation enthalpy (BDE),
vertical ionization energy (IE), proton dissociation enthalpy (PDE), chemical potential (μ),
chemical hardness (η) and global electrophilicity (ω), have been calculated and discussed in the
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