Combined experimental and computational NMR study of crystalline and amorphous zeolitic imidazolate frameworks

Physical Chemistry Chemical Physics : PCCP
Emma F BaxterAnthony K Cheetham

Abstract

Zeolitic imidazolate frameworks (ZIFs) have attracted great interest in recent years due to their high chemical and thermal stability with promising applications in gas storage and separations. We investigate the structures of three different crystalline ZIFs - ZIF-4, ZIF-8, ZIF-zni - and their amorphous counterparts using high field (13)C and (15)N CP MAS NMR. The high field (20 T) allows for the observation of all crystallographically independent carbon and nitrogen atoms in the crystalline ZIFs. Combining our experimental results with density functional theory calculations enabled the assignment of all chemical shifts. The crystalline spectra reveal the potential of high field NMR to distinguish between two ZIF polymorphs, ZIF-4 and ZIF-zni, with identical [Zn(C3H3N2)2] chemical compositions. (13)C and (15)N CP MAS NMR data obtained for the amorphous ZIFs clearly showed signal broadening upon amorphization, confirming the retention of chemical composition and the structural similarity of amorphous ZIF-4 and ZIF-zni. In the case of amorphous ZIF-8, we present evidence for the partial de-coordination of the 2-methyl imidazole linker.

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 15, 1991·Physical Review. B, Condensed Matter·N Troullier, J L Martins
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jan 5, 2000·Journal of Magnetic Resonance·B M FungK Ermolaev
Sep 11, 2002·Angewandte Chemie·David D LawsAlexej Jerschow
Jun 18, 2003·Journal of Magnetic Resonance·Corey R Morcombe, Kurt W Zilm
Jun 27, 2006·Proceedings of the National Academy of Sciences of the United States of America·Kyo Sung ParkOmar M Yaghi
Jul 13, 2006·The Journal of Physical Chemistry. a·Christel GervaisFrancesco Mauri
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Sep 18, 2007·Nature Materials·Christophe VolkringerChristian Riekel
Nov 3, 2009·Accounts of Chemical Research·Anh PhanOmar M Yaghi
Apr 7, 2010·Physical Review Letters·Thomas D BennettAnthony K Cheetham
Oct 21, 2010·Combinatorial Chemistry & High Throughput Screening·Deborah LauDanielle F Kennedy
Nov 16, 2010·Angewandte Chemie·Patrick J BeldonTomislav Friščić
Mar 16, 2011·Angewandte Chemie·Thomas D BennettAnthony K Cheetham
Jun 18, 2011·Chemical Communications : Chem Comm·Thomas D BennettAnthony K Cheetham
Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch
Aug 19, 2011·Journal of the American Chemical Society·Thomas D BennettAnthony K Cheetham
Jul 28, 2012·ACS Applied Materials & Interfaces·Nuria LiédanaJoaquín Coronas
Aug 23, 2012·Journal of the American Chemical Society·Xueqian KongJeffrey A Reimer
Nov 8, 2012·Solid State Nuclear Magnetic Resonance·Andre Sutrisno, Yining Huang
Feb 14, 2013·Accounts of Chemical Research·Sharon E Ashbrook, Daniel M Dawson
Jul 19, 2013·Chemical Communications : Chem Comm·Marie-Anne Springuel-HuetAntoine Gédéon
Jul 28, 2013·Science·Xueqian KongJeffrey A Reimer
Mar 29, 2014·Physical Chemistry Chemical Physics : PCCP·Sharon E AshbrookValerie R Seymour

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Citations

Feb 18, 2016·Journal of the American Chemical Society·Thomas D BennettDavid A Keen
Sep 10, 2020·Advanced Materials·Shenhui LiFeng Deng
Oct 20, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Libor KoberaJiri Brus
Oct 1, 2021·Nature Communications·Vahid NozariLothar Wondraczek

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