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C-13 chemical shielding tensor orientations in a phosphoenolpyruvate moiety from C-13 rotational-resonance MAS NMR lineshapes

M Bechmann, S Dusold, A Sebald, W A Shuttleworth, D L Jakeman, D J Mitchell, J N S Evans

Research output: Contribution to journal › Article › peer-review

Abstract

The absolute orientations of the three C-13 chemical shielding tensors in the phosphoenolpyruvate (PEP) moiety in a PEP-model compound with known crystal structure are reported. The study uses a fully C-13-enriched polycrystalline sample of triammonium phosphoenolpyruvate monohydrate, (NH4)(3)(PEP)(H2O)-H-., and C-13 MAS NMR experiments fulfilling various different C-13 rotational-resonance conditions. The absolute C-13 chemical shielding tensor orientations are derived by iterative fitting, employing numerically exact simulations, of various rotational-resonance C-13 MAS NMR lifleshapes of the three-C-13-spin system in fully C-13-enriched (NH4)(3)(PEP)(H2O)-H-.. The implications of the results of this study for future, biochemically oriented solid-state NMR studies on the PEP moiety are outlined. (C) 2004 Elsevier SAS. All rights reserved.

Original languageEnglish
Pages (from-to)1097-1105
Number of pages9
JournalSOLID STATE SCIENCES
Volume6
Issue number10
DOIs
Publication statusPublished - Oct 2004

Keywords

  • phosphoenolpyruvate
  • C-13 solid-state NMR
  • rotational resonance
  • numerically exact lineshape simulations
  • chemical shielding tensor orientations
  • NUCLEAR-MAGNETIC-RESONANCE
  • SOLID-STATE NMR
  • HOMONUCLEAR 2-SPIN SYSTEMS
  • ACID-BASE PRINCIPLE
  • SINGLE-CRYSTAL
  • FLOQUET THEORY
  • SPIN PAIRS
  • SIMULATIONS
  • DIHYDRATE
  • SPECTRA

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