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

Schröder, Christian A., Baburin, Igor A., van Wüllen, Leo, Wiebcke, Michael and Leoni, Stefano 2013. Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory. Crystengcomm 15 (20) , pp. 4036-4040. 10.1039/c2ce26045j

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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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1466-8033
Last Modified: 04 Jun 2017 05:28
URI: http://orca.cf.ac.uk/id/eprint/51525

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