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Superstructure of a Substituted Zeolitic Imidazolate Metal–Organic Framework Determined by Combining Proton Solid‐State NMR Spectroscopy and DFT Calculations |
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| Authors: | Dr. Maria Baias Dr. Anne Lesage Dr. Sonia Aguado Dr. Jerome Canivet Dr. Virginie Moizan‐Basle Dr. Nathalie Audebrand Dr. David Farrusseng Prof. Lyndon Emsley |
| Affiliation: | 1. Institut des Sciences Analytiques, Centre de RMN à très hauts champs (CNRS/ENS‐Lyon, UCB‐Lyon1), Université de Lyon, 69100 Villeurbanne (France);2. IRCELYON, Institut de Recherches sur la Catalyse et l'Environnement de Lyon, 69626 Villeurbanne (France);3. IFP Energies nouvelles, 69360 Solaize Cedex (France);4. Université Européenne de Bretagne, Université de Rennes 1, Institut des Sciences Chimiques de Rennes, UMR CNRS 6226, 35042 Rennes Cedex (France);5. Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne (Switzerland) |
| Abstract: | We report the supercell crystal structure of a ZIF‐8 analog substituted imidazolate metal–organic framework (SIM‐1) obtained by combining solid‐state nuclear magnetic resonance and powder X‐ray diffraction experiments with density functional theory calculations. |
| Keywords: | density functional calculations metal– organic frameworks porous materials solid‐state NMR spectroscopy X‐ray diffraction |