COMPUTATIONAL STUDY OF MOLECULAR STRUCTURES AND ANTIOXIDANT MECHANISM OF OVOTHIOLS

Authors

  • Tien Dung Le University of Danang - University of Science and Technology, Faculty of Chemistry, 54 Nguyen Luong Bang, Da Nang and VN-UK, Institute for Research & Executive Education

DOI:

https://doi.org/10.15625/2525-2518/54/2C/11854

Keywords:

ovothiols, antioxidant, HAT, SET-PT, BDE, IE, PDE, density functional theory.

Abstract

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
gas phase.

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Published

2018-03-19

Issue

Section

Articles