Experimental and Theoretical Evaluation of the Stability of True MOF Polymorphs Explains Their Mechanochemical Interconversions

Journal of the American Chemical Society
Zamirbek AkimbekovAlexandra Navrotsky

Abstract

We provide the first combined experimental and theoretical evaluation of how differences in ligand structure and framework topology affect the relative stabilities of isocompositional (i.e., true polymorph) metal-organic frameworks (MOFs). We used solution calorimetry and periodic DFT calculations to analyze the thermodynamics of two families of topologically distinct polymorphs of zinc zeolitic imidazolate frameworks (ZIFs) based on 2-methyl- and 2-ethylimidazolate linkers, demonstrating a correlation between measured thermodynamic stability and density, and a pronounced effect of the ligand substituent on their stability. The results show that mechanochemical syntheses and transformations of ZIFs are consistent with Ostwald's rule of stages and proceed toward thermodynamically increasingly stable, more dense phases.

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Citations

May 3, 2019·Chemical Communications : Chem Comm·Maite Perfecto-IrigaraySonia Pérez-Yáñez
Feb 7, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ivana BrekaloK Travis Holman
Apr 24, 2020·Chemical Communications : Chem Comm·Raffaele RiccoPaolo Falcaro
Mar 24, 2018·Chemical Science·Zhi SuKenneth S Suslick
Apr 28, 2021·Journal of the American Chemical Society·Mark D AllendorfChristopher H Hendon
Jun 8, 2021·Chemical Science·Luzia S GermannTomislav Friščić
Jun 8, 2021·Chemical Science·Miriam de J Velásquez-HernándezPaolo Falcaro
Dec 17, 2020·Journal of the American Chemical Society·Novendra NovendraAlexandra Navrotsky
Nov 22, 2019·Journal of the American Chemical Society·Bahar KaradenizKrunoslav Užarević
Aug 2, 2018·Journal of the American Chemical Society·Ivana BrekaloK Travis Holman
Jun 18, 2020·ACS Omega·Albert A VoskanyanAlexandra Navrotsky
Oct 24, 2017·Journal of the American Chemical Society·Amine GarciHanadi Sleiman
Nov 28, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Russell M MainRussell E Morris

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