Acetate exchange mechanism on a Zr₁₂ oxo hydroxo cluster: relevance for reshaping Zr-carboxylate coordination adaptable networks.

ABSTRACT: The kinetics and mechanism of the acetate ligand exchange with free acetic acid in [Zr₆O₄(OH)₄(O₂CCH₃)₁₂]₂, used as a molecular model of crosslink migration in [Zr₆O₄(OH)₄(carboxylate)_12-n(OH)_n]-based coordination adaptable networks with vitrimer-like properties, has been thoroughly investigated by dynamic ¹H NMR and DFT calculations. The compound maintains its C_2h-symmetric Zr₁₂ structure in CD₂Cl₂ and C₆D₆, while it splits into its Zr₆ subunits in CD₃OD and D₂O. In the Zr₁₂ structure, the topologically different acetat

SUBMITTER: Murali M 

PROVIDER: S-EPMC10395313 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature