Zeolitic imidazolate framework-71 nanocrystals and a novel SOD-type polymorph: solution mediated phase transformations, phase selection via coordination modulation and a density functional theory derived energy landscape

Schweinefuß, Maria E., Springer, Sergej, Baburin, Igor A., Hikov, Todor, Huber, Klaus, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Wiebcke, Michael 2014. Zeolitic imidazolate framework-71 nanocrystals and a novel SOD-type polymorph: solution mediated phase transformations, phase selection via coordination modulation and a density functional theory derived energy landscape. Dalton Transactions 43 (9) , pp. 3528-3536. 10.1039/c3dt52992d

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Abstract

We report a rapid additive-free synthesis of nanocrystals (NCs) of RHO-type ZIF-71 (1) of composition [Zn(dcim)2] (dcim = 4,5-dichloroimidazolate) in 1-propanol as solvent at room temperature. NC-1 has a size of 30–60 nm and exhibits permanent microporosity with a surface area (SBET = 970 m2 g−1) comparable to that of microcrystalline material. When kept under the mother solution NC-1 undergoes transformation into a novel SOD-type polymorph (2), which in turn converts into known ZIF-72 (3) with lcs topology. It is shown that microcrystals (MCs) of 2 can be favourably synthesised using 1-methylimidazole as a coordination modulator. NC-2 with size <200 nm was prepared using NC-ZIF-8 as a template with SOD topology in a solvent assisted ligand exchange-related process. DFT-assisted Rietveld analysis of powder XRD data revealed that novel polymorph 2 possesses an unusual SOD framework conformation. 2 was further characterised with regard to microporosity (SBET = 597 m2 g−1) and thermal as well as chemical stability. DFT calculations were performed to search for further potentially existing but not-yet synthesised polymorphs in the [Zn(dcim)2] system.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Advanced Research Computing @ Cardiff (ARCCA)
Subjects:	Q Science > QD Chemistry
Publisher:	Royal Society of Chemistry
ISSN:	1477-9226
Date of Acceptance:	11 December 2013
Last Modified:	01 Nov 2022 09:23
URI:	https://orca.cardiff.ac.uk/id/eprint/87769

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