期刊
CHEMISTRYSELECT
卷 1, 期 13, 页码 4113-4120出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/slct.201600582
关键词
DFT; mechanism; antioxidant capacity; secondary oxidations; intermediates
资金
- CONICET
- SECYT
- ANPCyT
The aim of this study was to elucidate the structural and electronic factors that determine the antioxidant capacity of 5-Ocaffeoylquinic, caffeic and quinic acids under different experimental conditions. Antioxidant capacity was measured using different in vitro assays, involving diverse mechanisms of antioxidant action, namely, radical scavenging or reduction. The mechanisms of these reactions were analyzed by a theoretical study using the Density Functional Theory. Results allow relating in vitro antioxidant capacity of these three compounds with their chemical structures. The antioxidant capacity ex-perimentally observed for these three acids was interpreted considering the reaction mechanism involved, the nature and stability of the intermediate formed, the formation and reaction of secondary compounds, and the effect of the reaction medium. The main goal of this report is presenting a theoretical analysis of reactions implicated in the antioxidant capacity, identifying the causes that increase or decrease such property. Thus, we present a quantum mechanical description of the antioxidant properties involved with these three compounds, considering equilibria and secondary oxidations involved.
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