Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 31, Pages 9437-9443Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp801681w
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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 Ics and pcb networks as reliable ZIF candidates. The intrinsic channel chirality of the Ics 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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