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Issue 11, 2009
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Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

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Abstract

We use periodic DFT calculations to compute the total energy of known zeolitic imidazole frameworks (ZIFs) together with those of hypothetical porous ZIFs. We show that the total energy of ZIFs decreases with increasing density, in a similar fashion to the alumino-silicate zeolites, but with a more complex energy landscape. The computational evaluation of the stability of hypothetical ZIFs is useful in the search for viable synthesis targets. Our results suggest that a number of hitherto undiscovered nanoporous topologies should be amenable to synthesis (CAN, ATN) and that even the most open framework types might be obtained with appropriately substituted ligands.

Graphical abstract: Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

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Supplementary files

Article information


Submitted
01 Jul 2009
Accepted
03 Jul 2009
First published
24 Jul 2009

CrystEngComm, 2009,11, 2272-2276
Article type
Communication

Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

D. W. Lewis, A. R. Ruiz-Salvador, A. Gómez, L. M. Rodriguez-Albelo, F. Coudert, B. Slater, A. K. Cheetham and C. Mellot-Draznieks, CrystEngComm, 2009, 11, 2272
DOI: 10.1039/B912997A

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