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Issue 85, 2015
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Role of entropic effects in controlling the polymorphism in formate ABX3 metal–organic frameworks

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Abstract

Polymorphism in formate-based dense metal–organic frameworks with the general formula ABX3 is predicted by quantum chemical calculations and confirmed experimentally. In particular [NH3NH2]Zn(HCOO)3 crystallizes in two different polymorphs, a perovskite-like framework and a chiral structure with hexagonal channels. A detailed thermodynamic analysis reveals that both structures are very close in free energy and that entropy driven effects are responsible for stabilizing the channel structure.

Graphical abstract: Role of entropic effects in controlling the polymorphism in formate ABX3 metal–organic frameworks

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The article was received on 23 Jul 2015, accepted on 01 Sep 2015 and first published on 01 Sep 2015


Article type: Communication
DOI: 10.1039/C5CC06190C
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Citation: Chem. Commun., 2015,51, 15538-15541
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    Role of entropic effects in controlling the polymorphism in formate ABX3 metal–organic frameworks

    G. Kieslich, S. Kumagai, K. T. Butler, T. Okamura, C. H. Hendon, S. Sun, M. Yamashita, A. Walsh and A. K. Cheetham, Chem. Commun., 2015, 51, 15538
    DOI: 10.1039/C5CC06190C

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