Phosphoester bond hydrolysis by a discrete zirconium-oxo cluster: mechanistic insights into the central role of the binuclear Zr^IV-Zr^IV active site.

ABSTRACT: Effective degradation of non-natural phosphate triesters (PTs) widely used in pesticides and warfare agents is of paramount relevance for human and environmental safety, particularly under acidic conditions where they are highly stable. Here, we present a detailed reactivity and mechanistic study pioneering discrete {Zr₆O₈} clusters, which are commonly employed as building blocks for Zr-MOFs and as non-classical soluble coordination compounds for the degradation of PTs using the pesticide ethyl paraoxon as a model. Combined computational studies, mechanistic experiments, and EXAFS analysis show that the reactivity of these clusters arises from their Zr^IV-Zr^IV bimetallic sites, which hydrolyze ethyl paraoxon under acidic conditions through an intr

SUBMITTER: Luiz E 

PROVIDER: S-EPMC11474385 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature