Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
