DFT calculations of isotropic coupling constants of phenoxyl and aroxyl radicals

Bors, Wolf; Michel, Christa; Stettmaier, Kurt; Kazazić, Snježana; Klasinc, Leo (2002) DFT calculations of isotropic coupling constants of phenoxyl and aroxyl radicals. Croatica Chemica Acta, 75 (4). pp. 957-964. ISSN 0011-1643

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Abstract

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.

Item Type:	Article
Uncontrolled Keywords:	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
Subjects:	NATURAL SCIENCES > Chemistry
Divisions:	Division of Physical Chemistry
Projects:	Project title Project leader Project code Project type Reaktivnost i reakcijski mehanizmi Dunja Srzić 0098032 MZOS
Depositing User:	Snježana Kazazić
Date Deposited:	18 Nov 2013 11:10
URI:	http://fulir.irb.hr/id/eprint/966

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