Pregled bibliografske jedinice broj: 141610
DFT calculations of isotropic coupling constants of phenoxyl and aroxyl radicals
DFT calculations of isotropic coupling constants of phenoxyl and aroxyl radicals // Croatica Chemica Acta, 75 (2002), 4; 957-964 (međunarodna recenzija, članak, znanstveni)
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Naslov
DFT calculations of isotropic coupling constants of phenoxyl and aroxyl radicals
Autori
Bors, Wolf ; Michel, Christa ; Stettmaier, Kurt ; Kazazić, Snježana P. ; Klasinc, Leo
Izvornik
Croatica Chemica Acta (0011-1643) 75
(2002), 4;
957-964
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
epr spectroscopy; coupling constants measurement; DFT calculation; polyphenols; antioxidant activity; phenoxyl and aroxyl radicals by phenol oxidation
Sažetak
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.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
