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DFT Calculations of Isotropic Coupling Constants of Phenoxyl and Aroxyl Radicals

Wolf Bors ; Institut fur Strahlenbiologie, GSF Research Center, D-85764 Neuherberg, Germany
Christa Michel ; Institut fur Strahlenbiologie, GSF Research Center, D-85764 Neuherberg, Germany
Kurt Stettmaier ; Institut fur Strahlenbiologie, GSF Research Center, D-85764 Neuherberg, Germany
Snježana P. Kazazić ; Ruđer Bošković Institut, P. O. Box 180, HR-10002 Zagreb, Croatia
Leo Klasinc ; Ruđer Bošković Institut, P. O. Box 180, HR-10002 Zagreb, Croatia

Puni tekst: engleski, pdf (84 KB) str. 957-964 preuzimanja: 310* citiraj
APA 6th Edition
Bors, W., Michel, C., Stettmaier, K., Kazazić, S.P. i Klasinc, L. (2002). DFT Calculations of Isotropic Coupling Constants of Phenoxyl and Aroxyl Radicals. Croatica Chemica Acta, 75 (4), 957-964. Preuzeto s https://hrcak.srce.hr/131757
MLA 8th Edition
Bors, Wolf, et al. "DFT Calculations of Isotropic Coupling Constants of Phenoxyl and Aroxyl Radicals." Croatica Chemica Acta, vol. 75, br. 4, 2002, str. 957-964. https://hrcak.srce.hr/131757. Citirano 25.02.2021.
Chicago 17th Edition
Bors, Wolf, Christa Michel, Kurt Stettmaier, Snježana P. Kazazić i Leo Klasinc. "DFT Calculations of Isotropic Coupling Constants of Phenoxyl and Aroxyl Radicals." Croatica Chemica Acta 75, br. 4 (2002): 957-964. https://hrcak.srce.hr/131757
Harvard
Bors, W., et al. (2002). 'DFT Calculations of Isotropic Coupling Constants of Phenoxyl and Aroxyl Radicals', Croatica Chemica Acta, 75(4), str. 957-964. Preuzeto s: https://hrcak.srce.hr/131757 (Datum pristupa: 25.02.2021.)
Vancouver
Bors W, Michel C, Stettmaier K, Kazazić SP, Klasinc L. DFT Calculations of Isotropic Coupling Constants of Phenoxyl and Aroxyl Radicals. Croatica Chemica Acta [Internet]. 2002 [pristupljeno 25.02.2021.];75(4):957-964. Dostupno na: https://hrcak.srce.hr/131757
IEEE
W. Bors, C. Michel, K. Stettmaier, S.P. Kazazić i L. Klasinc, "DFT Calculations of Isotropic Coupling Constants of Phenoxyl and Aroxyl Radicals", Croatica Chemica Acta, vol.75, br. 4, str. 957-964, 2002. [Online]. Dostupno na: https://hrcak.srce.hr/131757. [Citirano: 25.02.2021.]

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 bi-radical 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.

Ključne riječi
epr spectroscopy; coupling constants measurement; DFT calculation; polyphenols; antioxidant activity; phenoxyl and aroxyl radicals by phenol oxidation

Hrčak ID: 131757

URI
https://hrcak.srce.hr/131757

Posjeta: 490 *