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

Sergej Springer , Niclas Heidenreich , Norbert Stock , Leo van Wüllen , Klaus Huber , Stefano Leoni and Michael Wiebcke EMAIL logo

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 In addition, we report as yet unpublished work, concerning time-resolved in-situ angular-dispersive synchrotron X-ray diffraction experiments on RHO-/SOD-type phase selection via the coordination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.

Acknowledgments

Provision of beamtime at beamline P07 by DESY and HZG is gratefully acknowledged. We thank Norbert Schell and Uta Rütt for support at the beamline during the in-situ experiments. Financial support by the Deutsche Forschungsgemeinschaft (DFG) within the framework of the priority program 1415 (“Crystalline Non-Equilibrium Phases”) is gratefully acknowledged.

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Received: 2016-6-2
Accepted: 2016-8-15
Published Online: 2016-9-17
Published in Print: 2017-2-1

©2017 Walter de Gruyter GmbH, Berlin/Boston

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