%0 Journal Article
%T DFT Calculations of Isotropic Coupling Constants of Phenoxyl and Aroxyl Radicals
%A Bors
%A Wolf
%A Kazazi£¿
%A Snje£¿ana P.
%A Klasinc
%A Leo
%A Michel
%A Christa
%A Stettmaier
%A Kurt
%J -
%D 2002
%X Sa£¿etak Hybrid density-functional calculations were carried out to corroborate the identity of phenoxyl radicals observed by EPR spectroscopy after oxidation of selected mono- and polyphenols with horseradish peroxidase/hydrogen peroxide or after alkaline autoxidation. Whereas quantitative correlations of experimental and theoretical coupling constants were less satisfactory, we could confirm formation of a bi-radical after initial oxidation of 2,4,6-trimethylphenol, the mesomeric structures of gallate ester aroxyl radicals and identify the radical site of a model gallotannin, hamamelitannin
%K epr spectroscopy
%K coupling constants measurement
%K DFT calculation
%K polyphenols
%K antioxidant activity
%K phenoxyl and aroxyl radicals by phenol oxidation
%U https://hrcak.srce.hr/index.php?show=clanak&id_clanak_jezik=194603