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Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues
Open accessAbstract
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.
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Cited by
Tan, J. C., & Cheetham, A. K. (2011) · Chemical Society Reviews · doi:10.1039/c0cs00163e · Cited by 762
Self-citationTan, J. C., Bennett, T. D., & Cheetham, A. K. (2010) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1003205107 · Cited by 552
Self-citationCoudert, F.-X. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b00046 · Cited by 528
Self-citationHigh-throughput computational screening of metal–organic frameworks
Colón, Y. J., & Snurr, R. Q. (2014) · Chem. Soc. Rev. · doi:10.1039/c4cs00070f · Cited by 470
Cheng, N., Ren, L., Xu, X., Du, Y., & Dou, S. X. (2018) · Advanced Energy Materials · doi:10.1002/aenm.201801257 · Cited by 359
Metadata
- Authors
- Lewis, D. W., Ruiz-Salvador, A. R., Gómez, A., Rodriguez-Albelo, L. M., Coudert, F.-X., Slater, B., Cheetham, A. K., & Mellot-Draznieks, C.
- Venue
- CrystEngComm
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2009
- Volume
- 11
- Issue
- 11
- Pages
- 2272
- ISSN
- 1466-8033 (ISSN-L)
- OpenAlex
- W1994672837
- Cited by
- 246
- References
- 0
- FWCI
- 6.99
- Type
- journal article
- Language
- en
- Open access
- green
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- Lewis, D. W., Ruiz-Salvador, A. R., Gómez, A., Rodriguez-Albelo, L. M., Coudert, F.-X., Slater, B., Cheetham, A. K., & Mellot-Draznieks, C. (2009). Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues. CrystEngComm. https://doi.org/10.1039/b912997a
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