Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13 C- 13 C dipolar couplings - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Article Dans Une Revue Magnetic Resonance in Chemistry Année : 2019

Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13 C- 13 C dipolar couplings

Simone Sturniolo
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Miri Zilka
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Fabio Ziarelli
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Jonathan R Yates
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Résumé

Structure determination of functional organic compounds remains a formidable challenge when the sample exists as a powder. NMR crystallography approaches based on the comparison of experimental and DFT-computed 1 H chemical shifts have already demonstrated great potential for structure determination of organic powders, but limitations still persist. In this study we discuss the possibility of using 13 C-13 C dipolar couplings quantified on powdered theophylline at natural isotopic abundance with the help of dynamic nuclear polarisation, to realize a DFT-free, rapid, screening of a pool of structures predicted by AIRSS. We show that while 13 C-13 C dipolar couplings can identify structures possessing long-range structural motifs and unit cell-parameters close to those of the true structure, it must be complemented with other data to recover information about the presence and the chemical nature of the supramolecular interactions
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Dates et versions

hal-02067930 , version 1 (14-03-2019)

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Pierre Thureau, Simone Sturniolo, Miri Zilka, Fabio Ziarelli, Stéphane Viel, et al.. Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13 C- 13 C dipolar couplings. Magnetic Resonance in Chemistry, 2019, Special Issue "NMR Crystallography", ⟨10.1002/mrc.4848⟩. ⟨hal-02067930⟩
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