Jump to main content
Jump to site search

Issue 20, 2012
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Article information


Submitted
02 Nov 2011
Accepted
01 Dec 2011
First published
14 Dec 2011

J. Mater. Chem., 2012,22, 10152-10154
Article type
Communication

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

Search articles by author

Spotlight

Advertisements