The Structure of Monomeric Hydroxo-Cu<sup>II</sup> Species in Cu-CHA. A Quantitative Assessment
Paolo Cleto Bruzzese, Enrico Salvadori, Bartolomeo Civalleri, Stefan Jäger, Martin Hartmann, Andreas Pöppl, Mario Chiesa
Abstract
Using EPR and HYSCORE spectroscopies in conjunction with ab initio calculations, we assess the structure of framework-bound monomeric hydroxo-CuII in copper-loaded chabazite (CHA). The species is an interfacial distorted square-planar [CuIIOH(O-8MRs)3] complex located at eight-membered-ring windows, displaying three coordinating bonds with zeolite lattice oxygens and the hydroxo ligand hydrogen-bonded to the cage. The complex has a distinctive EPR signature with g = [2.072 2.072 2.290], CuA= [30 30 410] MHz, and HA = [−13.0 −4.5 +11.5] MHz, distinctively different from other CuII species in CHA.
Topics & Concepts
ChemistryElectron paramagnetic resonanceCrystallographyChabaziteMonomerCopperHydrogen bondAb initioOctahedronLigand (biochemistry)Ab initio quantum chemistry methodsMoleculeZeoliteCrystal structureNuclear magnetic resonanceOrganic chemistryCatalysisBiochemistryReceptorPolymerPhysicsMetal complexes synthesis and propertiesMetal-Organic Frameworks: Synthesis and ApplicationsMetal-Catalyzed Oxygenation Mechanisms