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Issue 20, 2012
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The energy landscapes of zeolitic imidazolate frameworks (ZIFs): towards quantifying the presence of substituents on the imidazole ring

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Abstract

The energy landscapes of isoelectronic zeolitic imidazolate frameworks (ZIFs)—Zn(2-fluoroimidazolate)2 and Zn(2-methylimidazolate)2—were studied by density-functional-theory total energy calculations. The incorporation of the methyl-group was shown to make the system highly polymorphic in contrast to the fluoro-group which selects at most three favourable framework types. The inter-ligand interactions are discussed as a key to target a particular network topology. The importance of dense network types (zni and coi) in ZIF systems is emphasized.

Graphical abstract: The energy landscapes of zeolitic imidazolate frameworks (ZIFs): towards quantifying the presence of substituents on the imidazole ring

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Publication details

The article was received on 02 Nov 2011, accepted on 01 Dec 2011 and first published on 14 Dec 2011


Article type: Communication
DOI: 10.1039/C2JM15629F
Citation: J. Mater. Chem., 2012,22, 10152-10154
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    The energy landscapes of zeolitic imidazolate frameworks (ZIFs): towards quantifying the presence of substituents on the imidazole ring

    I. A. Baburin and S. Leoni, J. Mater. Chem., 2012, 22, 10152
    DOI: 10.1039/C2JM15629F

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