Lewis, DW; Ruiz-Salvador, AR; Gomez, A; Rodriguez-Albelo, LM; Coudert, FX; Slater, B; ... Mellot-Draznieks, C; + view all Lewis, DW; Ruiz-Salvador, AR; Gomez, A; Rodriguez-Albelo, LM; Coudert, FX; Slater, B; Cheetham, AK; Mellot-Draznieks, C; - view fewer (2009) Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues. CRYSTENGCOMM , 11 (11) 2272 - 2276. 10.1039/b912997a.
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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 aluminosilicate 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.
|Title:||Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues|
|Keywords:||METAL-ORGANIC FRAMEWORKS, CRYSTALLINE NETWORKS, STRUCTURE PREDICTION, HYBRID FRAMEWORKS, GIANT PORES, SIMULATION, ENUMERATION, ADSORPTION, TOPOLOGIES, LIGANDS|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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