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Enumeration of Not-Yet-Synthesized Zeolitic Zinc Imidazolate MOF Networks: A Topological and DFT Approach

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Samara State University, Ac. Pavlov St. 1, 443011 Samara, Russia, Max Planck Institut für Chemische Physik fester Stoffe, Nöthnitzer Strasse 40, 01187 Dresden, Germany, and Technische Universität Dresden, Institut für Physikalische Chemie and Elektrochemie, Mommsenstr. 13, 01062 Dresden, Germany
* Corresponding author. E-mail: [email protected]
†Samara State University.
‡Max Planck Institut für Chemische Physik fester Stoffe.
§Technische Universität Dresden.
Cite this: J. Phys. Chem. B 2008, 112, 31, 9437–9443
Publication Date (Web):July 15, 2008
Copyright © 2008 American Chemical Society

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    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.

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