DFT calculations of isotropic coupling constants of phenoxyl and aroxyl radicals (CROSBI ID 104254)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Bors, Wolf ; Michel, Christa ; Stettmaier, Kurt ; Kazazić, Snježana P. ; Klasinc, Leo
engleski
DFT calculations of isotropic coupling constants of phenoxyl and aroxyl radicals
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 biradical 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.
epr spectroscopy; coupling constants measurement; DFT calculation; polyphenols; antioxidant activity; phenoxyl and aroxyl radicals by phenol oxidation
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