Analysis of proton-proton transfer dynamics in rotating solids and their use for 3D structure determination

J Am Chem Soc. 2003 Oct 15;125(41):12640-8. doi: 10.1021/ja034555g.

Abstract

A detailed analysis of proton-proton-transfer dynamics under magic angle spinning NMR is presented. Results obtained on model compounds are evaluated under different experimental conditions and NMR mixing schemes. It is shown that the resulting buildup rates can be interpreted in terms of internuclear proton-proton distances provided that an appropriate theoretical description is chosen. As demonstrated in two test applications, these dependencies can be used in the context of a three-dimensional structure determination in the solid state.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Alanine / chemistry
  • Carbon Isotopes
  • Glycine / chemistry
  • Histidine / chemistry*
  • Models, Molecular
  • Molecular Conformation
  • Nitrogen Isotopes
  • Nuclear Magnetic Resonance, Biomolecular / methods*
  • Oligopeptides / chemistry*
  • Protein Conformation
  • Protons
  • Quantum Theory
  • Valine / chemistry

Substances

  • Carbon Isotopes
  • Nitrogen Isotopes
  • Oligopeptides
  • Protons
  • Histidine
  • Valine
  • Alanine
  • Glycine