Journal Article

PUBDB-2025-02068

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png How a Single Atom Influences the Spatiotemporal Response of Flexible MOFs: Insights from Theory and Experiment

Sobczak, S. K. ; Mazur, B. ; Malinska, M.Extern*EMBL* ; Formalik, F. ; Bon, V.Extern* ; Khadiev, A.Extern*DESY* ; Kaskel, S.Extern* ; Kuchta, B. ; Janiak, A. M. ; Roztocki, K. (Corresponding author)

2025
ACS Publications Washington, DC

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Please use a persistent id in citations: doi:10.1021/jacs.5c02552  doi:10.3204/PUBDB-2025-02068

Abstract: Flexible metal–organic frameworks (MOFs) are porous materials exhibiting spatiotemporal responses to environmental changes, which significantly affect their sorption properties and offer potential technological breakthroughs. In this study, we investigate two isostructural thiazolo[5,4-d]thiazolate MOFs, UAM-1S and UAM-1O, which differ by a single atom, sulfur or oxygen, in the angular dicarboxylate group. Despite this subtle modification, the materials trigger distinct structural adaptation mechanisms: a continuous in UAM-1S and a discrete in UAM-1O. Using a combination of experimental and theoretical approaches, including microcrystal electron diffraction and DFT analysis, we reveal the factors driving different transition mechanism. Appropriate treatment of UAM-1O, combined with single-crystal X-ray diffraction analysis, revealed the structure of the explosive metastable open phase, corroborating theoretical predictions. Furthermore, a time-resolved in situ powder X-ray diffraction data set was collected under varying CO$_2$ at pressures exceeding the cp-op structural transition pressure at 195 K, enabling the application of the Kolmogorov–Johnson–Mehl–Avrami equation to analyze the kinetics of adsorption. Holistically, our work enhances the understanding of the key factors responsible for the time-dependent response of flexible materials with implications for the design of dynamic materials.

Note: In situ instrumentation at P23 is funded by the ErUM-Pro programme (grant number 05K19OD2) of the German Federal Ministry of Education and Research (BMBF).

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)
2. PETRA-D (FS-PETRA-D)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
3. FS-Proposal: II-20220732 (II-20220732) (II-20220732)
4. 05K22OD1 - Instrumentierung für zeitaufgelöste röntgenpulverdiffraktometrische Untersuchungen von adsorptionsinduziertem Schalten in kristallinen nanoporösen Materialien (BMBF-05K22OD1) (BMBF-05K22OD1)

Experiment(s):

1. PETRA Beamline P23 (PETRA III)

Appears in the scientific report 2025

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Database coverage:
; ; ; BIOSIS Previews ; Biological Abstracts ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Life Sciences ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 15 ; Index Chemicus ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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