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Superstructure of a Substituted Zeolitic Imidazolate Metal–Organic Framework Determined by Combining Proton Solid-State NMR Spectroscopy and DFT Calculations

Maria Baias 1 Anne Lesage 1 Sonia Aguado 2 Jérôme Canivet 2 Virginie Moizan-Baslé 3 Nathalie Audebrand 4 D. Farrusseng 2 Lyndon Emsley 1
1 Solid-State NMR Methods for Materials - Méthodes de RMN à l'état solide pour les matériaux
ISA - Institut des Sciences Analytiques
2 ING - IRCELYON-Ingéniérie, du matériau au réacteur
IRCELYON - Institut de recherches sur la catalyse et l'environnement de Lyon
3 IFPEN - IFP Energies nouvelles
4 ISCR - Institut des Sciences Chimiques de Rennes
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 : metal–organic frameworks Density functional calculations porous materials solid-state NMR spectroscopy X-ray diffraction
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Journal articles
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01158452
Contributor : Laurent Jonchère <>
Submitted on : Monday, June 1, 2015 - 11:35:17 AM
Last modification on : Friday, June 18, 2021 - 11:50:14 AM

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UNIV-RENNES1 | ISCR | ISA | CNRS | IFP | ISCR-CSM | IRCELYON | INC-CNRS | UR1-UFR-SPM | UNIV-LYON1 | UNIV-RENNES | INSA-GROUPE | UDL | INSA-RENNES

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Maria Baias, Anne Lesage, Sonia Aguado, Jérôme Canivet, Virginie Moizan-Baslé, et al.. Superstructure of a Substituted Zeolitic Imidazolate Metal–Organic Framework Determined by Combining Proton Solid-State NMR Spectroscopy and DFT Calculations. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2015, 54 (20), pp.5971--5976. ⟨10.1002/anie.201500518⟩. ⟨hal-01158452⟩

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