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
2 ING - IRCELYON-Ingéniérie, du matériau au réacteur
3 IFPEN - IFP Energies nouvelles
4 ISCR - Institut des Sciences Chimiques de Rennes

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; X-ray diffraction; solid-state NMR spectroscopy

Domains: Chemical Sciences; Environmental Sciences; Environmental and Society

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, 2015, 54 (20), pp.5971--5976. ⟨10.1002/anie.201500518⟩. ⟨hal-01158452⟩