Journal Highlight: Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C‐13C dipolar couplings

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  • Published: Mar 7, 2019
  • Author: spectroscopyNOW
  • Channels: NMR Knowledge Base
thumbnail image: Journal Highlight: Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of <sup>13</sup>C‐<sup>13</sup>C dipolar couplings

13C‐13C Dipolar couplings quantified on powdered theophylline at natural isotopic abundance have been used with the help of dynamic nuclear polarisation to carry out DFT‐free, rapid screening of a pool of structures predicted by AIRSS.

Thureau, P., Sturniolo, S., Zilka, M. et al. (2019). Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C‐13C dipolar couplings. Magnetic Resonance in Chemistry online

Abstract: 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 1H 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 13C‐13C 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 13C‐13C 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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