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In Situ Monitoring of Unique Switching Transitions in the Pressure-Amplifying Flexible Framework Material DUT-49 by High-Pressure 129Xe NMR Spectroscopy

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† †Bioanalytische Chemie, Fachrichtung Chemie und Lebensmittelchemie, and ∥Anorganische Chemie I, Fachrichtung Chemie und Lebensmittelchemie, Technische Universität Dresden, Bergstraße 66, 01062 Dresden, Germany
# ⊥Department of Structure and Dynamics of Energy Materials and #Department of Sample Environment, Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner-Platz 1, 14109 Berlin, Germany
*E-mail: [email protected]
Cite this: J. Phys. Chem. C 2017, 121, 9, 5195–5200
Publication Date (Web):February 15, 2017
https://doi.org/10.1021/acs.jpcc.7b01204
Copyright © 2017 American Chemical Society
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    Abstract

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    The pronounced flexibility of special metal–organic frameworks (MOFs), so-called soft porous crystals, is attracting increasing research interest. Studies of host–guest interactions in such materials are especially powerful if the measurements are performed in situ. 129Xe NMR spectroscopy is favorable because it provides characteristic, structure-sensitive parameters such as chemical shifts. The combination of high-pressure xenon adsorption with 129Xe NMR spectroscopy was used to elucidate the adsorption-induced phase transitions in the recently discovered pressure-amplifying framework material DUT-49, showing a unique negative gas adsorption (NGA) transition. In the open-pore state, DUT-49op exhibits a hierarchical pore system involving both micro- and mesopores. After reaching a critical relative pressure of ca. 0.15, adsorbed xenon induces mesopore contraction, resulting in a purely microporous contracted-pore phase. This contraction is accompanied by release of xenon from the mesopores. Further increase of the pressure initiates the recovery of the mesopores without any indication of a structural intermediate in the NMR spectra. According to the NMR data, the structural transition induced by xenon is a collective, stepwise phenomenon rather than a continuous process. This is the first time that NGA has been studied by directly monitoring the guest and its interaction with the host framework.

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    • Detailed data from volumetric Xe adsorption experiments (Figures S1–S3) and in situ PXRD (Figure S4) (PDF)

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