Structure elucidation of a complex CO2 -based organic framework material by NMR crystallography

Chemical Science
Julien LeclaireLyndon Emsley

Abstract

A three-dimensional structural model of a complex CO2-based organic framework made from high molecular weight, self-assembled, flexible and multi-functional oligomeric constituents has been determined de novo by solid-state NMR including DNP-enhanced experiments. The complete assignment of the 15N, 13C and 1H resonances was obtained from a series of two-dimensional through space and through bond correlation experiments. MM-QM calculations were used to generate different model structures for the material which were then evaluated by comparing multiple experimental and calculated NMR parameters. Both NMR and powder X-ray diffraction were evaluated as tools to determine the packing by crystal modelling, and at the level of structural modelling used here PXRD was found not to be a useful complement. The structure determined reveals a highly optimised H-bonding network that explains the unusual selectivity of the self-assembly process which generates the material. The NMR crystallography approach used here should be applicable for the structure determination of other complex solid materials.

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Citations

Oct 22, 2019·Physical Chemistry Chemical Physics : PCCP·Edgar A EngelMichele Ceriotti
Oct 31, 2018·Nature Communications·Federico M ParuzzoLyndon Emsley
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Aug 10, 2021·Nature Reviews. Methods Primers·Bernd ReifMei Hong
May 24, 2019·Journal of the American Chemical Society·Albert HofstetterLyndon Emsley
Jun 24, 2017·Accounts of Chemical Research·Jean SeptavauxJulien Leclaire
May 29, 2018·Journal of the American Chemical Society·Pu DuanKlaus Schmidt-Rohr
Apr 17, 2018·The Journal of Physical Chemistry Letters·Benjamin C HudsonAnant K Paravastu
Jul 16, 2019·The Journal of Physical Chemistry Letters·Shuai LiuTeresa Head-Gordon

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Methods Mentioned

BETA
Nuclear Magnetic Resonance
NMR
X-ray

Software Mentioned

McMaille
Genmol
INADEQUATE
CASTEP

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