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000631871 1001_ $$aSobczak, Szymon K$$b0
000631871 245__ $$aHow a Single Atom Influences the Spatiotemporal Response of Flexible MOFs: Insights from Theory and Experiment
000631871 260__ $$aWashington, DC$$bACS Publications$$c2025
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000631871 500__ $$aIn situ instrumentation at P23 is funded by the ErUM-Pro programme (grant number 05K19OD2) of the German Federal Ministry of Education and Research  (BMBF).
000631871 520__ $$aFlexible 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.
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000631871 7001_ $$0P:(DE-HGF)0$$aMazur, Bartosz$$b1
000631871 7001_ $$0P:(DE-H253)PIP1086547$$aMalinska, Maura$$b2
000631871 7001_ $$0P:(DE-HGF)0$$aFormalik, Filip$$b3
000631871 7001_ $$0P:(DE-H253)PIP1083484$$aBon, Volodymyr$$b4
000631871 7001_ $$0P:(DE-H253)PIP1085741$$aKhadiev, Azat$$b5$$udesy
000631871 7001_ $$0P:(DE-H253)PIP1106846$$aKaskel, Stefan$$b6
000631871 7001_ $$0P:(DE-HGF)0$$aKuchta, Bogdan$$b7
000631871 7001_ $$0P:(DE-HGF)0$$aJaniak, Agnieszka M$$b8
000631871 7001_ $$0P:(DE-HGF)0$$aRoztocki, Kornel$$b9$$eCorresponding author
000631871 773__ $$0PERI:(DE-600)1472210-0$$a10.1021/jacs.5c02552$$gVol. 147, no. 25, p. 21575 - 21585$$n25$$p21575 - 21585$$tJournal of the American Chemical Society$$v147$$x0002-7863$$y2025
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