Unraveling the Mechanism of Hydrogen Atom Transfer by a Nickel-Hypochlorite Species and the Influence of Electronic Effects.

ABSTRACT: The oxidation of hydrocarbons is an important chemical transformation with relevance to biology and industry. Ni-catalyzed transformations are more scarce compared to Mn or Fe but have gained attention in recent years, affording efficient oxidations. Understanding the mechanism of action of these catalysts, including the detection and characterization of the active nickel-oxygen species, is of interest to design better catalysts. In this work, we undertake a theoretical study to unravel the mechanism of formation of the previously reported [Ni(OCl)(^HL)]⁺ (^H2) and how it activates C-H bonds. We disclose that the active species is indeed compound [Ni(O)(^HL)]⁺, formed after homolytic cleavage of the O-Cl bond in ^H

SUBMITTER: Juvanteny A 

PROVIDER: S-EPMC11304384 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature