Work

Theoretical Prediction and Experimental Evaluation of Topological Landscape and Thermodynamic Stability of a Fluorinated Zeolitic Imidazolate Framework

Year: 2019

Type: article

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 (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.

Source: Chemistry of Materials

DOI: 10.1021/acs.chemmater.9b00994

Authors: 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

Institutions: McGill University, University of California, Davis, University of Birmingham, Northwestern University, International Institute for Nanotechnology

Language: English

Topic: Metal-Organic Frameworks: Synthesis and Applications

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: U.S. Department of Energy, Université de Sherbrooke, Compute Canada, Ministère de l'Économie, de la Science et de l'Innovation - Québec, Office of Science, Natural Sciences and Engineering Research Council of Canada, Engineering and Physical Sciences Research Council

Awards: G1146587567, G1226538766, THE ENERGETICS AND DYNAMICS OF CONFINEMENT IN FLEXIBLE FRAMEWORKS AND MOLECULAR CONFINEMENT, THE ENERGETICS AND DYNAMICS OF CONFINEMENT IN FLEXIBLE FRAMEWORKS AND MOLECULAR CONFINEMENT, Support for the UKCP consortium, G279537525, G3659438214, G4028632349, G7469073440, The development and mechanistic understanding of solid-state reactivity for energy- and materials-efficient synthesis, G998388146

OpenAlex ID: W2940724338

FWCI: 2.167

Cites: 62

Cited by: 44

Related to: 10