Issue 11, 2009

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

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

Supplementary files

Article information

Article type
Communication
Submitted
08 رجب 1430
Accepted
10 رجب 1430
First published
02 شعبان 1430

CrystEngComm, 2009,11, 2272-2276

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements