The Structure of Monomeric Hydroxo-CuII Species in Cu-CHA. A Quantitative Assessment

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...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2022-07, Vol.144 (29), p.13079-13083
Main Authors: Bruzzese, Paolo Cleto, Salvadori, Enrico, Civalleri, Bartolomeo, Jäger, Stefan, Hartmann, Martin, Pöppl, Andreas, Chiesa, Mario
Format: Article
Language:English
Subjects:
Communication
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Summary: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], Cu A= [30 30 410] MHz, and H A = [−13.0 −4.5 +11.5] MHz, distinctively different from other CuII species in CHA.
ISSN:0002-7863
1520-5126
DOI:10.1021/jacs.2c06037