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Article Dans Une Revue Chemical Science Année : 2016

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

Résumé

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 N-15, C-13 and H-1 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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Dates et versions

hal-01355480 , version 1 (10-03-2017)

Identifiants

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Julien Leclaire, Guillaume Poisson, Fabio Ziarelli, Gérard Pèpe, Frédéric Fotiadu, et al.. Structure elucidation of a complex CO2-based organic framework material by NMR crystallography. Chemical Science, 2016, 7 (7), pp.4379-4390. ⟨10.1039/c5sc03810c⟩. ⟨hal-01355480⟩
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