Open AccessCOMPUTATIONAL STUDY OF MOLECULAR STRUCTURES AND ANTIOXIDANT MECHANISM OF OVOTHIOLS
Author(s) -
Thạch Ngọc Lê
Publication year - 2018
Publication title -
vietnam journal of science and technology/science and technology
Language(s) - English
Resource type - Journals
eISSN - 2815-5874
pISSN - 2525-2518
DOI - 10.15625/2525-2518/54/2c/11854
Subject(s) - bond dissociation energy , dissociation (chemistry) , enthalpy , ionization energy , electrophile , chemistry , hydrogen atom , proton , computational chemistry , molecule , antioxidant , ionization , hydrogen bond , proton affinity , electron transfer , thermodynamics , organic chemistry , physics , catalysis , ion , alkyl , protonation , quantum mechanics
In this paper, the molecular structure and antioxidant activity of ovothiols (OSH) have beenstudied by using four DFT functionals, namely B3LYP, B3PW91, X3LYP, M06 with the basisset 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 andapplied 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 thegas phase.