Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: a topological and DFT approach

Baburin, I. A., Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Seifert, G. 2008. Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: a topological and DFT approach. Journal of Physical Chemistry B 112 (31) , pp. 9437-9443. 10.1021/jp801681w

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Abstract

Twenty-one zeolitic imidazolate metal−organic frameworks based on Zn connectors (ZIFs) are derived and compared to known imidazolate networks. Not-yet-synthesized zinc imidazolates are identified on the basis of DFT total energy scoring. The structure with lowest energy is not porous and represents an unusual structure type with zni topology. Total energy scoring indicates the lcs and pcb networks as reliable ZIF candidates. The intrinsic channel chirality of the lcs network makes this rare topology an attractive target for the synthetic effort. Among the porous ZIFs candidates, the sodalite type, sod, is also found.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	ASC Publications
ISSN:	1520-6106
Last Modified:	25 Oct 2022 08:02
URI:	https://orca.cardiff.ac.uk/id/eprint/51184

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