Naslov
Methoxyphenols-Antioxidant Principles in Food Plants and Spices: Pulse Radiolysis, EPR Spectroscopy, and Density Functional Theory Calculations

Autori
Bors, Wolf ; Kazazić, Snježana P. ; Michel, Christa ; Kortenska, Vessela D. ; Stettmaier, Kurt ; Klasinc, Leo

Izvornik
International Journal of Quantum Chemistry (0020-7608) 90 (2002), 2; 969-979

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
methoxyphenols; phenolic acid; phenoxyl radicals; pulse radioyisis; EPR spectroscopy; density-functional calculations; isotropic coupling constants

Sažetak
The phenoxyl radicals of several phenols and phenolic acids with o-methoxy groups were generated by pulse-radiolytic oxidation with azide radicals and their buildup and decay evaluated with kinetic spectroscopy. Structures of the phenoxyl radicals were obtained with EPR spectroscopy and the experimental isotropic coupling constants confirmed by hybrid density-functional calculations with Becke's three parameter hybrid functional using the Lee, Yang, and Parr functional theory and a variety of basis sets, and with consideration of the solvent. While the calculations resulted in reasonable correlations with the experimental data, the apparent distinction in the stability of the various radicals seems to be primarily due to kinetic rather than electronic effects.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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