The role of trans-bis (hydroxo) species in Cu(I) oxidation reactions

A new paper was published in RT5. In this study, a bioinspired Cu(I) complex was used to investigate the reaction mechanism of its oxidation by H₂O₂ using DFT and AIMD. The latter approach was critical for finding a key trans-Cu(II)–(OH)₂ intermediate obtained in low-coordinated Cu(II) complexes. This trans isomer hinders the formation of Cu(II)–oxyl species, facilitating intramolecular H–abstraction reactions in line with experimentally observed ligand oxidation processes.

Publication: 2024.11.25, https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.4c01948