Resolving structures from powders by NMR crystallography using combined proton spin diffusion and plane wave DFT calculations

Chris J. Pickard, Elodie Salager, Guido Pintacuda, Benedicte Elena, Lyndon Emsley

Research output: Contribution to journalArticlepeer-review

97 Citations (Scopus)

Abstract

We report a method that combines measured solid-state NMR chemical shifts and first principles calculations to resolve the crystal structure of a powdered crystalline solid to within 0.13 A of the known structure. The validity of this process is confirmed by comparing the DFT calculated chemical shifts with the experimentally measured shifts, where we observe a substantial improvement in the agreement between the calculations and experiments before and after the DFT structure optimization.

Original languageEnglish
Pages (from-to)8932
Number of pages3
JournalJournal of the American Chemical Society
Volume129
DOIs
Publication statusPublished - 25 Jul 2007

Keywords

  • SOLID-STATE NMR
  • H-1-H-1 DOUBLE-QUANTUM
  • CRYSTAL-STRUCTURES
  • MOLECULAR-STRUCTURE
  • SPECTROSCOPY
  • OPTIMIZATION
  • LEVEL

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