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Molecular Structure Determination in Powders by NMR Crystallography from Proton Spin Diffusion

2006; American Chemical Society; Volume: 128; Issue: 29 Linguagem: Inglês

10.1021/ja062353p

1943-2984

Bénédicte Elena‐Herrmann, Guido Pintacuda, Nicolas Mifsud, Lyndon Emsley,

Advanced MRI Techniques and Applications

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.