Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/11370
Title: Antioxidative mechanisms in chlorogenic acid
Authors: Tošović, Jelena
Markovic, Svetlana
Dimitrić Marković J.
Mojovic, Milos
Milenkovic, Dejan
Journal: Food Chemistry
Issue Date: 15-Dec-2017
Abstract: © 2017 Elsevier Ltd Although chlorogenic acid (5CQA) is an important ingredient of various foods and beverages, mechanisms of its antioxidative action have not been fully clarified. Besides electron spin resonance experiment, this study includes thermodynamic and mechanistic investigations of the hydrogen atom transfer (HAT), radical adduct formation (RAF), sequential proton loss electron transfer (SPLET), and single electron transfer – proton transfer (SET-PT) mechanisms of 5CQA in benzene, ethanol, and water solutions. The calculations were performed using the M06-2X/6-311++G(d,p) level of theory and CPCM solvation model. It was found that SET-PT is not a plausible antioxidative mechanism of 5CQA. RAF pathways are faster, but HAT yields thermodynamically more stable radical products, indicating that in acidic and neutral media 5CQA can take either HAT or RAF pathways. In basic environment (e.g. at physiological pH) SPLET is the likely antioxidative mechanism of 5CQA with extremely high rate.
URI: https://scidar.kg.ac.rs/handle/123456789/11370
Type: Article
DOI: 10.1016/j.foodchem.2017.05.080
ISSN: 03088146
SCOPUS: 85019975230
Appears in Collections:Faculty of Science, Kragujevac
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