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Issue 20, 2013
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Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory

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Abstract

We show by variable-temperature X-ray diffraction and differential scanning calorimetry experiments that zinc imidazolates with coi and zni framework topology, respectively represent the thermodynamically stable phase below and above a transition temperature of ≈360 °C at ambient pressure. The relative stability of the two polymorphs and the experimentally observed strong negative thermal expansion of the coi phase at high temperatures close to the phase transition were successfully modelled using density functional theory calculations. A novel metastable zinc imidazolate with neb framework topology was detected by in situ X-ray diffraction experiments as a transient crystalline phase during solvothermal crystallisation of the stable coi phase.

Graphical abstract: Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory

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Publication details

The article was received on 02 Jul 2012, accepted on 10 Dec 2012 and first published on 11 Dec 2012


Article type: Communication
DOI: 10.1039/C2CE26045J
Citation: CrystEngComm, 2013,15, 4036-4040
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    Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory

    C. A. Schröder, I. A. Baburin, L. van Wüllen, M. Wiebcke and S. Leoni, CrystEngComm, 2013, 15, 4036
    DOI: 10.1039/C2CE26045J

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