biostudies-literatureUnknown10(34)Nguyen-Thi NYComputational approaches within the framework of density functional theory (DFT) are used to probe the effects of gold nanoparticles (AuNPs) on the antioxidant potency of gallic acid (H₄GA), which is a prototypical polyphenolic acid. Four small gold clusters, Au _<i>n</i> with <i>n</i> = 2, 3, 6, and 11, are employed as simple models to simulate the surface of AuNPs. The antioxidant capacity is evaluated through the ability to donate a hydrogen atom and to transfer an electron, which are characterized by the bond dissociation enthalpy (BDE) and ionization energy (IE) of the antioxidant, respectively. The reactions of both H₄GA and its anionic conjugate H₃GA^- toward the hydroperoxyl radical (HOO^•) are examined following the foACS omega38640-38652https://www.ebi.ac.uk/biostudies/studies/S-EPMC12409556biostudies-literatureEffects of Gold Nanoparticles on the Antioxidant Power of Gallic Acid: A Computational Investigation Using a Cluster Model.PMC12409556Nguyen-Thi NYNhat PVNguyen MTThao TTNThao PTBfalseEffects of Gold Nanoparticles on the Antioxidant Power of Gallic Acid: A Computational Investigation Using a Cluster Model.Computational approaches within the framework of density functional theory (DFT) are used to probe the effects of gold nanoparticles (AuNPs) on the antioxidant potency of gallic acid (H₄GA), which is a prototypical polyphenolic acid. Four small gold clusters, Au _<i>n</i> with <i>n</i> = 2, 3, 6, and 11, are employed as simple models to simulate the surface of AuNPs. The antioxidant capacity is evaluated through the ability to donate a hydrogen atom and to transfer an electron, which are characterized by the bond dissociation enthalpy (BDE) and ionization energy (IE) of the antioxidant, respectively. The reactions of both H₄GA and its anionic conjugate H₃GA^- toward the hydroperoxyl radical (HOO^•) are examined following the fo2025-01-01T00:00:00Z2025 Sep2026-06-02T05:22:23.56Z2026-04-14T03:13:51.23ZS-EPMC124095564091833110.1021/acsomega.5c03489