Copper(II)-Oxyl Formation in a Biomimetic Complex Activated by Hydrogen Peroxide: The Key Role of Trans-Bis(Hydroxo) Species.

ABSTRACT: Enzymes in nature, such as the copper-based lytic polysaccharide monooxygenases (LPMOs), have gained significant attention for their exceptional performance in C-H activation reactions. The use of H₂O₂ by LPMOs enzymes has also increased the interest in understanding the oxidation mechanism promoted by this oxidant. While some literature proposes Fenton-like chemistry involving the formation of Cu(II)-OH species and the hydroxyl radical, others contend that Cu(I) activation by H₂O₂ yields a Cu(II)-oxyl intermediate. In this study, we focused on a bioinspired Cu(I) complex to investigate the reaction mechanism of its oxidation by H₂O₂ using density functional theory and ab initio molecular dynamics simulations. The latter app

SUBMITTER: Cao N 

PROVIDER: S-EPMC11632775 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature