Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/13662
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dc.rights.licenserestrictedAccess-
dc.contributor.authorAmić, Ana-
dc.contributor.authorMilenkovic, Dejan-
dc.contributor.authorMarković, Zoran-
dc.contributor.authorCagardová, Denisa-
dc.contributor.authorRodríguez-Guerra Pedregal, Jaime-
dc.contributor.authorDimitrić Marković Jasmina-
dc.date.accessioned2021-09-24T23:13:05Z-
dc.date.available2021-09-24T23:13:05Z-
dc.date.issued2021-
dc.identifier.issn1144-0546-
dc.identifier.urihttps://scidar.kg.ac.rs/handle/123456789/13662-
dc.description.abstractKinetics and thermodynamics of the phenolic O-H and the C-ring C-H bond breaking in dihydrokaempferol, a natural flavonoid compound, was investigated using a density functional based approach. The rate constants calculated using the variational transition state theory with multidimensional tunneling corrections indicate 4′-OH phenolic hydrogen as operative in the inactivation of a hydroperoxyl radical (OOH). The proton coupled electron transfer (PCET) mechanism appears as preferred in O-H bond breaking by OOH, while the hydrogen atom transfer (HAT) mechanism is involved in the C-H bond cleavage. Comparison of the antioxidant potency of dihydrokaempferol vs. kaempferol proves the superiority of the latter and the negligible role of the C-ring hydrogens of dihydrokaempferol in radical scavenging. The obtained results confirm the traditional view that O-H groups of polyphenols are responsible for radical inactivation contrary to recent proposals that the aliphatic C-ring hydrogens also contribute to this activity.-
dc.rightsinfo:eu-repo/semantics/restrictedAccess-
dc.sourceNew Journal of Chemistry-
dc.titleImpact of the phenolic O-H: Vs. C-ring C-H bond cleavage on the antioxidant potency of dihydrokaempferol-
dc.typearticle-
dc.identifier.doi10.1039/d1nj00690h-
dc.identifier.scopus2-s2.0-85105889337-
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