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