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

Mihails Arhangelskis, Athanassios D. Katsenis, Novendra Novendra, Zamirbek Akimbekov, Dayaker Gandrath, Joseph M. Marrett, Ghada Ayoub, Andrew J. Morris, Omar K. Farha, Tomislav Friščić*, Alexandra Navrotsky

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

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. 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.

Original languageEnglish (US)
JournalUnknown Journal
DOIs
StatePublished - Sep 11 2018

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Science(all)

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