Enabling a bioinspired N,N,N-copper coordination motif through spatial control in UiO-67: synthesis and reactivity

Gerz, Isabelle; Aunan, Erlend S.; Finelli, Valeria; Abu Rasheed, Mouhammad; Deplano, Gabriele; Cortez S. P., Rafael; Schmidtke, Inga L.; Wragg, David S.; Signorile, Matteo; Hylland, Knut T.; Borfecchia, Elisa; Lillerud, Karl Petter; Bordiga, Silvia; Olsbye, Unni; Amedjkouh, Mohamed

doi:10.1039/d3dt03096b

Dalton Trans.

2024

DOI: 10.1039/d3dt03096b

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Enabling a bioinspired N,N,N-copper coordination motif through spatial control in UiO-67: synthesis and reactivity

Isabelle Gerz,

Erlend S. Aunan,

Valeria Finelli

et al.

Abstract: Metal-organic frameworks (MOFs) featuring zirconium-based clusters are widely used for the development of functionalized materials due to their exceptional stability. In this study, we report the synthesis of a novel...

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Cited by 2 publications

References 52 publications

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Unveiling the potential of ingenious copper-based metal-organic frameworks in gas storage and separation

Kumar,

Muhammad,

Amhamed

et al. 2025

Coordination Chemistry Reviews

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Unveiling the potential of ingenious copper-based metal-organic frameworks in gas storage and separation

Kumar,

Muhammad,

Amhamed

et al. 2025

Coordination Chemistry Reviews

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Copper(II)-Oxyl Formation in a Biomimetic Complex Activated by Hydrogen Peroxide: The Key Role of Trans-Bis(Hydroxo) Species

Cao,

Castro,

Balcells

et al. 2024

Inorg. Chem.

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Enzymes in nature, such as the copper-based lytic polysaccharide monooxygenases (LPMOs), have gained significant attention for their exceptional performance in C−H activation reactions. The use of H 2 O 2 by LPMOs enzymes has also increased the interest in understanding the oxidation mechanism promoted by this oxidant. While some literature proposes Fentonlike chemistry involving the formation of Cu(II)−OH species and the hydroxyl radical, others contend that Cu(I) activation by H 2 O 2 yields a Cu(II)−oxyl intermediate. In this study, we focused on a bioinspired Cu(I) complex to investigate the reaction mechanism of its oxidation by H 2 O 2 using density functional theory and ab initio molecular dynamics simulations. The latter approach was found to be critical for finding the key Cu intermediates. Our results show that the highly flexible coordination environment of copper strongly influences the nature of the oxidized Cu(II) species. Furthermore, they suggest the favorable formation of trans-Cu(II)−(OH) 2 moieties in low-coordinated Cu(II) species. This trans configuration hinders the formation of Cu(II)−oxyl species, facilitating intramolecular H−abstraction reactions in line with experimentally observed ligand oxidation processes.

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Enabling a bioinspired N,N,N-copper coordination motif through spatial control in UiO-67: synthesis and reactivity

Abstract: Metal-organic frameworks (MOFs) featuring zirconium-based clusters are widely used for the development of functionalized materials due to their exceptional stability. In this study, we report the synthesis of a novel...

Cited by 2 publications

References 52 publications

Unveiling the potential of ingenious copper-based metal-organic frameworks in gas storage and separation

Unveiling the potential of ingenious copper-based metal-organic frameworks in gas storage and separation

Copper(II)-Oxyl Formation in a Biomimetic Complex Activated by Hydrogen Peroxide: The Key Role of Trans-Bis(Hydroxo) Species

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