A zeolitic imidazolate framework with conformational variety

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Springer, Sergej; Baburin, Igor A.; Heinemeyer, Thea; Schiffmann, Jan Gerrit et al.: A zeolitic imidazolate framework with conformational variety. In: CrystEngComm 18 (2016), Nr. 14, S. 2477-2489. DOI: http://dx.doi.org/10.1039/C6CE00312E

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We show via structural considerations and DFT calculations that for a zeolitic imidazolate framework (ZIF) with sodalite (SOD) topology, [Zn(dcim)2]-SOD (dcim = 4,5-dichloroimidazolate), structural models of an infinite number of hypothetical conformational polymorphs with distinct linker orientations can be generated, which can be interconverted most likely only via reconstructive structural transitions. The relative total energies suggest that some of those polymorphs might be synthetically accessible. Efforts in that direction led to the synthesis of new trigonal 1 and previously known cubic 2 with improved crystallinity. According to structural analyses based on powder X-ray diffraction (PXRD) methods supported by NMR spectroscopy, 1 is the most stable of the theoretically predicted SOD-type framework conformers (isostructural to ZIF-7), whereas 2, at variance with a recent proposal, is a SOD-type material with a high degree of orientational disorder of the dcim linker units. The statistics of the linker orientations in 2 is close to that in 1, indicating that the disorder in 2 is not random. Rather, crystals of 2 are likely twins consisting of nanoscopic domains of trigonal 1 that are deformed to a cubic metric, with linker disorder located in the domain interfaces. As structural differences appear to be more related to characteristics of real as opposed to ideal crystal structures, we propose to not consider 1 and 2 as true conformational polymorphs. Systematic investigations of solvent mixtures led to the discovery of intermediate materials of 1 and 2. The PXRD patterns and SEM images indicate that they belong to a complete series of structural intermediates. Differences in the Ar adsorption/desorption behaviours reveal that 1, in contrast to 2, is a flexible ZIF framework.
License of this version: CC BY-NC 3.0 Unported
Document Type: article
Publishing status: publishedVersion
Issue Date: 2016
Appears in Collections:Naturwissenschaftliche Fakultät

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1 image of flag of Germany Germany 109 68.12%
2 image of flag of United States United States 14 8.75%
3 image of flag of United Kingdom United Kingdom 6 3.75%
4 image of flag of Belgium Belgium 5 3.12%
5 image of flag of Iran, Islamic Republic of Iran, Islamic Republic of 3 1.88%
6 image of flag of France France 3 1.88%
7 image of flag of China China 3 1.88%
8 image of flag of Japan Japan 2 1.25%
9 image of flag of Italy Italy 2 1.25%
10 image of flag of Austria Austria 2 1.25%
    other countries 11 6.88%

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