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The determination of O-17 NMR parameters of hydroxyl oxygen : a combined deuteration and DOR approach

Research output: Contribution to Journal/MagazineJournal articlepeer-review

  • Alan Wong
  • Ivan Hung
  • Andy P. Howes
  • Tiit Anupõld
  • Jaan Past
  • Ago Samoson
  • Steven P. Brown
  • Mark E. Smith
  • Ray Dupree
<mark>Journal publication date</mark>1/12/2007
<mark>Journal</mark>Magnetic Resonance in Chemistry
Issue numberSupplement 1
Number of pages5
Pages (from-to)S68-S72
Publication StatusPublished
<mark>Original language</mark>English


The direct detection of hydroxyl oxygen (O-H) by O-17 double-rotation (DOR) NMR is very challenging because of the strong O-H dipole interaction. It is shown that deuteration of the hydroxyl site overcomes this using glycine-HCl as an illustration. Two well-separated sets of narrow (linewidth similar to 80-100 Hz) resonances with their spinning-sidebands are observed for the carboxyl and hydroxyl oxygens in the DOR spectrum of [O-17,H-2]glycine center dot HCl. The chemical shift anisotropy of these sites is obtained from a simulation of the DOR spinning-sideband intensities. The chemical shift span (Omega) for the carboxyl oxygen is found to be much larger than that of the hydroxyl oxygen, with Omega values of 540 +/- 15 and 210 +/- 10 ppm, respectively.