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Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

submitted on 11.09.2018, 12:45 and posted on 11.09.2018, 14:23 by Mihails Arhangelskis, Athanassis Katsenis, Novendra Novendra, Zamirbek Akimbekov, Dayaker Gandrath, Joseph Marrett, Ghada Ayoub, Andrew Morris, Omar Farha, Tomislav Friscic, Alexandra Navrotsky
By combining mechanochemical synthesis and calorimetry with theoretical calculations, we demonstrate that dispersion-corrected periodic density functional theory (DFT) can accurately survey the topological landscape and predict relative energies of polymorphs for a previously inaccessible fluorine-substituted zeolitic imidazolate framework (ZIF). Experimental screening confirmed two out of three theoretically anticipated polymorphs, and the calorimetric measurements provided an excellent match to theoretically calculated energetic difference between them.


NSERC Discovery Grant (RGPIN-2017-06467); NSERC E. W. R. Steacie Memorial Fellowship (SMFSU 507347-17); U.S. Department of Energy Office of Science, grant DE-SC0016573; EPSRC grant ref EP/P022561/1; Calcul Québec; Compute Canada


Email Address of Submitting Author


McGill University



ORCID For Submitting Author


Declaration of Conflict of Interest

There is no conflict of interest

Version Notes

manuscript version 1