Investigating the Antioxidant Efficiency of Tea Flavonoid Derivatives: A Density Functional Theory Study

In this study, the antioxidant activity of 25 natural tea flavonoids was evaluated using Density Functional Theory (DFT), which identified four flavonoids with strong antioxidant activity: kaempferol, fisetin, quercetin, and myricetin. The analysis of electronic structures confirmed the positive effects of the number of -OH groups and intramolecular hydrogen bonds on the reactivity toward radicals. Electronic properties and potential energy curves (PECs) confirmed this view. Additionally, the solvation effect analysis indicated that a polar environment enhanced the antioxidant capacity of the products. Flavonoids exhibiting a Hydrogen Atom Transfer (HAT) mechanism, as the preferred antioxidant mechanism, show great potential for applications in fields such as biology, medicine, and food.