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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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
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Communication
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container_issue 29
container_start_page 13079
container_title Journal of the American Chemical Society
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creator Bruzzese, Paolo Cleto
Salvadori, Enrico
Civalleri, Bartolomeo
Jäger, Stefan
Hartmann, Martin
Pöppl, Andreas
Chiesa, Mario
description 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.
doi_str_mv 10.1021/jacs.2c06037
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title The Structure of Monomeric Hydroxo-CuII Species in Cu-CHA. A Quantitative Assessment
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