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Atomic-resolution structures from polycrystalline covalent organic frameworks with enhanced cryo-cRED
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Fibre Technology. College of Chemistry and Molecular Engineering, Beijing National Laboratory for Molecular Sciences, Peking University, Beijing, 100871, China.ORCID iD: 0000-0003-2221-2285
2022 (English)In: Nature Communications, E-ISSN 2041-1723, Vol. 13, no 1, article id 4016Article in journal (Refereed) Published
Abstract [en]

The pursuit of atomic precision structure of porous covalent organic frameworks (COFs) is the key to understanding the relationship between structures and properties, and further developing new materials with superior performance. Yet, a challenge of how to determine their atomic structures has always existed since the first COFs reported seventeen years ago. Here, we present a universal method for ab initio structure determination of polycrystalline three-dimensional (3D) COFs at atomic level using enhanced cryo-continuous rotation electron diffraction (cryo-cRED), which combines hierarchical cluster analysis with cryo-EM technique. The high-quality datasets possess not only up to 0.79-angstrom resolution but more than 90% completeness, leading to unambiguous solution and precise refinement with anisotropic temperature factors. With such a powerful method, the dynamic structures with flexible linkers, degree of interpenetration, position of functional groups, and arrangement of ordered guest molecules are successfully revealed with atomic precision in five 3D COFs, which are almost impossible to be obtained without atomic resolution structure solution. This study demonstrates a practicable strategy for determining the structures of polycrystalline COFs and other beam-sensitive materials and to help in the future discovery of novel materials on the other.

Place, publisher, year, edition, pages
Springer Nature , 2022. Vol. 13, no 1, article id 4016
National Category
Environmental Sciences
Identifiers
URN: urn:nbn:se:kth:diva-316846DOI: 10.1038/s41467-022-31524-9PubMedID: 35821216Scopus ID: 2-s2.0-85133946832OAI: oai:DiVA.org:kth-316846DiVA, id: diva2:1692329
Note

QC 20220901

Available from: 2022-09-01 Created: 2022-09-01 Last updated: 2023-03-28Bibliographically approved

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Li, Jian

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CiteExportLink to record
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