Mechanistic Insights into Molecular Oxygen Reactivity with Late Transition Metal-Hydride Bonds.

ABSTRACT: A gold complex, [(^tBuPCP)Au-H]⁺ (^tBuPCP = 2,6-bis(di-tert-butylphosphinomethyl)benzene), has been recently reported to insert O₂ into the Au(III)-H bond, leading to a stable Au(III)-OOH complex with an observed kinetic behavior sharing similarities with those of previously reported Pd(II)-H (nonradical) and Pt(IV)-H (autoaccelerated radical chain) reactions with O₂. In this work, we computationally investigate, by inclusion of spin-orbit coupling (SOC) effects, along the adiabatic PES, this elusive reaction mechanism in connection with the Au(III)-H bond nature and in comparison with recent case studies involving isostructural Pd(II)-H ([(^tBuPCP)Pd-H]) or different ligand supported Au(III)-H ([(CN

SUBMITTER: Sorbelli D 

PROVIDER: S-EPMC12308812 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature