The Structure of Monomeric Hydroxo-Cu(II) Species in Cu-CHA. A Quantitative Assessment

[Image: see text] Using EPR and HYSCORE spectroscopies in conjunction with ab initio calculations, we assess the structure of framework-bound monomeric hydroxo-Cu(II) in copper-loaded chabazite (CHA). The species is an interfacial distorted square-planar [Cu(II)OH(O-8MRs)(3)] complex located at eigh...

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Autores principales: Bruzzese, Paolo Cleto, Salvadori, Enrico, Civalleri, Bartolomeo, Jäger, Stefan, Hartmann, Martin, Pöppl, Andreas, Chiesa, Mario
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9335873/
https://www.ncbi.nlm.nih.gov/pubmed/35819401
http://dx.doi.org/10.1021/jacs.2c06037
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author Bruzzese, Paolo Cleto
Salvadori, Enrico
Civalleri, Bartolomeo
Jäger, Stefan
Hartmann, Martin
Pöppl, Andreas
Chiesa, Mario
author_facet Bruzzese, Paolo Cleto
Salvadori, Enrico
Civalleri, Bartolomeo
Jäger, Stefan
Hartmann, Martin
Pöppl, Andreas
Chiesa, Mario
author_sort Bruzzese, Paolo Cleto
collection PubMed
description [Image: see text] Using EPR and HYSCORE spectroscopies in conjunction with ab initio calculations, we assess the structure of framework-bound monomeric hydroxo-Cu(II) in copper-loaded chabazite (CHA). The species is an interfacial distorted square-planar [Cu(II)OH(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 Cu(II) species in CHA.
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spelling pubmed-93358732022-07-30 The Structure of Monomeric Hydroxo-Cu(II) Species in Cu-CHA. A Quantitative Assessment Bruzzese, Paolo Cleto Salvadori, Enrico Civalleri, Bartolomeo Jäger, Stefan Hartmann, Martin Pöppl, Andreas Chiesa, Mario J Am Chem Soc [Image: see text] Using EPR and HYSCORE spectroscopies in conjunction with ab initio calculations, we assess the structure of framework-bound monomeric hydroxo-Cu(II) in copper-loaded chabazite (CHA). The species is an interfacial distorted square-planar [Cu(II)OH(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 Cu(II) species in CHA. American Chemical Society 2022-07-12 2022-07-27 /pmc/articles/PMC9335873/ /pubmed/35819401 http://dx.doi.org/10.1021/jacs.2c06037 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Bruzzese, Paolo Cleto
Salvadori, Enrico
Civalleri, Bartolomeo
Jäger, Stefan
Hartmann, Martin
Pöppl, Andreas
Chiesa, Mario
The Structure of Monomeric Hydroxo-Cu(II) Species in Cu-CHA. A Quantitative Assessment
title The Structure of Monomeric Hydroxo-Cu(II) Species in Cu-CHA. A Quantitative Assessment
title_full The Structure of Monomeric Hydroxo-Cu(II) Species in Cu-CHA. A Quantitative Assessment
title_fullStr The Structure of Monomeric Hydroxo-Cu(II) Species in Cu-CHA. A Quantitative Assessment
title_full_unstemmed The Structure of Monomeric Hydroxo-Cu(II) Species in Cu-CHA. A Quantitative Assessment
title_short The Structure of Monomeric Hydroxo-Cu(II) Species in Cu-CHA. A Quantitative Assessment
title_sort structure of monomeric hydroxo-cu(ii) species in cu-cha. a quantitative assessment
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9335873/
https://www.ncbi.nlm.nih.gov/pubmed/35819401
http://dx.doi.org/10.1021/jacs.2c06037
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