Unexpected crystallization patterns of zinc boron imidazolate framework ZBIF-1: NMR crystallography of integrated metal-organic frameworks

0483961 - ÚMCH 2018 RIV DE eng J - Journal Article
Kobera, Libor - Rohlíček, Jan - Czernek, Jiří - Abbrent, Sabina - Strečková, M. - Sopčák, T. - Brus, Jiří
Unexpected crystallization patterns of zinc boron imidazolate framework ZBIF-1: NMR crystallography of integrated metal-organic frameworks.
ChemPhysChem. Roč. 18, č. 24 (2017), s. 3576-3582. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA ČR(CZ) GA16-04109S; GA ČR(CZ) GA16-13778S
Institutional support: RVO:61389013 ; RVO:68378271
Keywords : density functional calculations * metal-organic frameworks * NMR spectroscopy
OECD category: Physical chemistry; Physical chemistry (FZU-D)
Impact factor: 2.947, year: 2017

Framework materials, that is, metal–organic frameworks (MOFs) and inorganic frameworks (zeolites), are porous systems with regular structures that provide valuable properties suitable for sorption, catalysis, molecular sieving, and so on. Herein, an efficient, experimental/computational strategy is presented that allows detailed characterization of a polycrystalline MOF system, namely, zinc boron imidazolate framework ZBIF-1, with two integrated unit cells on the atomic-resolution level. Although high-resolution 1H, 11B, 13C, and 15N MAS NMR spectra provide valuable structural information on the coexistence of two distinct asymmetric units in the investigated system, an NMR crystallography approach combining X-ray powder diffraction, solid-state NMR spectroscopy, and DFT calculations allowed the exact structure of the secondary crystalline phase to be firmly defined and, furthermore, the mutual interconnectivity of the two crystalline frameworks to be resolved. Thus, this study shows the versatility and efficiency of solid-state NMR crystallography for the investigation of the wide family of MOF materials with their extensive structural complexity.
Permanent Link: http://hdl.handle.net/11104/0279477