Effects of Gold Nanoparticles on the Antioxidant Power of Gallic Acid: A Computational Investigation Using a Cluster Model.

ABSTRACT: 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 _n with n = 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 fo

SUBMITTER: Nguyen-Thi NY 

PROVIDER: S-EPMC12409556 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature