Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids

@inproceedings{Dudenko2013ExploitingTS,
  title={Exploiting the Synergy of Powder X-ray Diffraction
and Solid-State NMR Spectroscopy in Structure Determination of Organic
Molecular Solids},
  author={Dmytro V. Dudenko and P Andrew Williams and Colan E. Hughes and Oleg N Antzutkin and Sitaram Velaga and Steven P Brown and Kenneth D. M. Harris},
  booktitle={The journal of physical chemistry. C, Nanomaterials and interfaces},
  year={2013}
}
We report a strategy for structure determination of organic materials in which complete solid-state nuclear magnetic resonance (NMR) spectral data is utilized within the context of structure determination from powder X-ray diffraction (XRD) data. Following determination of the crystal structure from powder XRD data, first-principles density functional theory-based techniques within the GIPAW approach are exploited to calculate the solid-state NMR data for the structure, followed by careful… CONTINUE READING
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