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

被引：212

作者：

Lewis, Dewi W. ^{[2
]}

Rabdel Ruiz-Salvador, A. ^{[1
]}

Gomez, Ariel ^{[3
]}

Marleny Rodriguez-Albelo, L. ^{[1
]}

Coudert, Francois-Xavier ^{[2
]}

Slater, Ben ^{[2
]}

Cheetham, Anthony K. ^{[4
]}

Mellot-Draznieks, Caroline ^{[2
]}

机构：

[1] Univ Havana, Inst Mat Res & Engn, Zeolite Engn Lab, Havana 10400, Cuba

[2] UCL, Dept Chem, London WC1H 0AJ, England

[3] Univ Guelph, Dept Phys, Guelph, ON N1G 2W1, Canada

[4] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England

来源：

CRYSTENGCOMM | 2009年 / 11卷 / 11期

基金：

英国工程与自然科学研究理事会; 欧洲研究理事会;

关键词：

METAL-ORGANIC FRAMEWORKS; CRYSTALLINE NETWORKS; STRUCTURE PREDICTION; HYBRID FRAMEWORKS; GIANT PORES; SIMULATION; ENUMERATION; ADSORPTION; TOPOLOGIES; LIGANDS;

D O I：

10.1039/b912997a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：2272 / 2276

页数：5

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