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J Am Chem Soc. 2006 Jul 26;128(29):9555-60.

Molecular structure determination in powders by NMR crystallography from proton spin diffusion.

Author information

  • 1Laboratoire de Chimie, UMR 5182 CNRS/ENS, Laboratoire de Recherche ConventionnĂ© du CEA (DSV 23V / DSM 0432), Ecole Normale SupĂ©rieure de Lyon, 69364 Lyon, France.

Abstract

The inability to determine molecular structures from powdered samples is a key barrier to progress in many areas of molecular and materials science. We report an approach to structure determination that combines molecular modeling with experimental spin diffusion data obtained from the high-resolution solid-state nuclear magnetic resonance of protons, and which allows the determination of the three-dimensional structure of an organic compound, in powder form and at natural isotopic abundance.

PMID:
16848494
DOI:
10.1021/ja062353p
[PubMed]
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