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Issue 2, 2012
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Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks

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Abstract

We show that dispersive interactions are important components in modelling zeolitic imidazolate frameworks (ZIF). Our comparative study of Zn-based and LiB-based zeolitic imidazolate frameworks reveals that, unexpectedly, both families exhibit a very similar structure-energy relationship, and exhibit a much larger energy spread than previously proposed. This finding suggests that from thermodynamic considerations, the diversity and synthesizability of LiB-based structures should be very similar to Zn-based ZIFs but very porous Zn- and LiB-ZIFs are predicted to be particularly challenging to synthesize. However, fewer unique LiB-based structure types have been synthesized thus far which suggests kinetic barriers may be more significant for LiB frameworks than Zn-based materials.

Graphical abstract: Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks

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Publication details

The article was received on 08 Jul 2011, accepted on 14 Nov 2011 and first published on 25 Nov 2011


Article type: Communication
DOI: 10.1039/C1CE05854A
Citation: CrystEngComm, 2012,14, 374-378
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    Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks

    R. Galvelis, B. Slater, A. K. Cheetham and C. Mellot-Draznieks, CrystEngComm, 2012, 14, 374
    DOI: 10.1039/C1CE05854A

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