COMPUTATIONAL STUDY OF MOLECULAR STRUCTURES AND ANTIOXIDANT MECHANISM OF OVOTHIOLS

Tien Dung Le

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.


Keywords


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

Full Text:

PDF


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

Refbacks

  • There are currently no refbacks.


Bioteknologi Agrikultur

Index: Google Scholar; Crossref; VCGate; Asean Citation Index

Published by Vietnam Academy of Science and Technology