Issue 20, 2012
From the journal:

Journal of Materials Chemistry

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

Igor A. Baburina  and  Stefano Leoni*a  

* Corresponding authors

a Physikalische Chemie, Technische Universität Dresden, Bergstrasse 66b, Dresden, Germany
E-mail: Stefano.Leoni@chemie.tu-dresden.de

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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Article information

DOI
https://doi.org/10.1039/C2JM15629F
Article type
Communication
Submitted
02 Nov 2011
Accepted
01 Dec 2011
First published
14 Dec 2011

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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