Springer, Sergej, Heidenreich, Niclas, Stock, Norbert, van Wüllen, Leo, Huber, Klaus, Leoni, Stefano  ORCID: https://orcid.org/0000-0003-4078-1000 and Wiebcke, Michael
2017.
The ZIF system zinc(II) 4,5-dichoroimidazolate: theoretical and experimental investigations of the polymorphism and crystallization mechanisms.
Zeitschrift für Kristallographie - Crystalline Materials
232
(1-3)
, pp. 77-90.
10.1515/zkri-2016-1968
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Abstract
In this report, we summarize our theoretical and experimental investigations on the zeolitic imidazolate framework (ZIF) system [Zn(dcim)2] (dcim=4,5-dichloroimidazolate) that have been published recently. These comprise: (1) a theoretical study on hypothetical conformational [Zn(dcm)2]-SOD polymorphs with the same underlying sodalite (SOD) topology but distinct dcim linker orientations, (2) a synthetic work that resulted in the experimental realization of the most stable predicted (trigonal) SOD-type framework conformer and improved synthetic protocols for a previously discovered cubic SOD-type material, (3) a detailed structural analysis of the trigonal and cubic SOD-type materials, (4) a comparative characterization of the SOD-type materials by gas physisorption measurements, (5) a synthetic work that resulted in the discovery of a complete series of intermediate frameworks with the trigonal and cubic SOD-type materials as the end members, and (6) time-resolved in-situ light and stopped-flow synchrotron small-angle and wide-angle X-ray scattering experiments on the rapid crystallization of the RHO-type polymorph (ZIF-71). In addition, we report as yet unpublished work, concerning time-resolved in-situ angular-dispersive synchrotron X-ray diffraction experiments on RHO-/SOD-type phase selection via the coordination modulation approach during competitive formation of the RHO-type and SOD-type materials.
| Item Type: | Article |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Schools > Chemistry |
| Subjects: | Q Science > QD Chemistry |
| Uncontrolled Keywords: | crystallization mechanism; density functional theory; in-situ investigations; polymorphism; zeolitic imidazolate framework |
| Publisher: | De Gruyter |
| ISSN: | 2196-7105 |
| Date of First Compliant Deposit: | 19 April 2017 |
| Date of Acceptance: | 15 August 2016 |
| Last Modified: | 04 May 2023 20:05 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/99958 |
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