Bors, Wolf; Michel, Christa; Stettmaier, Kurt; Kazazić, Snježana; Klasinc, Leo
DFT calculations of isotropic coupling constants of phenoxyl and aroxyl radicals.
Croatica Chemica Acta, 75
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;antioxidant activity; pulse-radiolysis; gallate esters; acid; proanthocyanidins; resonance; products; geometry
||NATURAL SCIENCES > Chemistry
||Division of Physical Chemistry
|Project title||Project leader||Project code||Project type|
|Reaktivnost i reakcijski mehanizmi||Dunja Srzić||0098032||MZOS|
||18 Nov 2013 11:10
||28 Feb 2014 12:33
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