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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.

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2196-7105
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The ZIF system zinc(II) 4,5-dichoroimidazolate: theoretical and experimental investigations of the polymorphism and crystallization mechanisms

Sergej Springer
  • Institut für Anorganische Chemie, Leibniz Universität Hannover, Callinstrasse 9, 30167 Hannover, Germany
/ Niclas Heidenreich
  • Institut für Anorganische Chemie, Christian-Albrechts-Universität zu Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany
/ Norbert Stock
  • Institut für Anorganische Chemie, Christian-Albrechts-Universität zu Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany
/ Leo van Wüllen
  • Institut für Physik, Universität Augsburg, Universitätsstrasse 1, 86159 Augsburg, Germany
/ Klaus Huber
  • Department Chemie, Universität Paderborn, Warburger Strasse 100, 33098 Paderborn, Germany
/ Stefano Leoni
  • School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom of Great Britain and Northern Ireland
/ Michael Wiebcke
  • Institut für Anorganische Chemie, Leibniz Universität Hannover, Callinstrasse 9, 30167 Hannover, Germany
  • :
Published Online: 2016-09-17 | DOI: https://doi.org/10.1515/zkri-2016-1968

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.

Keywords: crystallization mechanism; density functional theory; in-situ investigations; polymorphism; zeolitic imidazolate framework


Received: 2016-06-02

Accepted: 2016-08-15

Published Online: 2016-09-17

Published in Print: 2017-02-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials. Volume 232, Issue 1-3, Pages 77–90, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1515/zkri-2016-1968, September 2016

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