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Understanding disorder and linker deficiency in porphyrinic zirconium-based metal-organic frameworks by resolving the Zr8O6 cluster conundrum in PCN-221

Title data

Koschnick, Charlotte ; Stäglich, Robert ; Scholz, Tanja ; Terban, Maxwell W. ; von Mankowski, Alberto ; Savasci, Gökcen ; Binder, Florian ; Schoekel, Alexander ; Etter, Martin ; Nuss, Jurgen ; Siegel, Renée ; Germann, Luzia S. ; Ochsenfeld, Christian ; Dinnebier, Robert E. ; Senker, Jürgen ; Lotsch, Bettina:
Understanding disorder and linker deficiency in porphyrinic zirconium-based metal-organic frameworks by resolving the Zr8O6 cluster conundrum in PCN-221.
In: Nature Communications. Vol. 12 (May 2021) Issue 1 . - No. 3099.
ISSN 2041-1723
DOI: https://doi.org/10.1038/s41467-021-23348-w

Abstract in another language

Porphyrin-based metal-organic frameworks (MOFs), exemplified by MOF-525, PCN-221, and PCN-224, are promising systems for catalysis, optoelectronics, and solar energy conversion. However, subtle differences between synthetic protocols for these three MOFs give rise to vast discrepancies in purported product outcomes and description of framework topologies. Here, based on a comprehensive synthetic and structural analysis spanning local and long-range length scales, we show that PCN-221 consists of Zr6O4(OH)(4) clusters in four distinct orientations within the unit cell, rather than Zr8O6 clusters as originally published, and linker vacancies at levels of around 50%, which may form in a locally correlated manner. We propose disordered PCN-224 (dPCN-224) as a unified model to understand PCN-221, MOF-525, and PCN-224 by varying the degree of orientational cluster disorder, linker conformation and vacancies, and cluster-linker binding. Our work thus introduces a new perspective on network topology and disorder in Zr-MOFs and pinpoints the structural variables that direct their functional properties.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry III > Chair Inorganic Chemistry III - Univ.-Prof. Dr. Jürgen Senker
Research Institutions > Research Centres > Nordbayerisches Zentrum für NMR-Spektroskopie - NMR-Zentrum
Result of work at the UBT: Yes
DDC Subjects: 500 Science
500 Science > 540 Chemistry
Date Deposited: 13 Oct 2021 08:43
Last Modified: 13 Oct 2021 08:44
URI: https://eref.uni-bayreuth.de/id/eprint/67307