13C CP MAS NMR and GIAO-CHF calculations of coumarins

Solid State Nucl Magn Reson. 2003 Feb-Mar;23(1-2):77-87. doi: 10.1016/S0926-2040(02)00018-8.


13C cross-polarization magic-angle spinning NMR spectra were recorded for a series of solid coumarins. Ab initio calculations of shielding constants were performed with the use of GIAO-CHF method. The combined CPMAS NMR and theoretical approach was successful in characterizing solid-state conformations of coumarins; a relationship sigma (ppm) = -1.032 xdelta + 205.28 (R(2) = 0.9845) can be used to obtain structural information for coumarins, for which solid-state NMR or crystal structure data are not available.

Publication types

  • Comparative Study
  • Evaluation Study
  • Research Support, Non-U.S. Gov't
  • Validation Study

MeSH terms

  • Carbon Isotopes*
  • Coumarins / chemistry*
  • Coumarins / classification
  • Crystallography / methods*
  • Hydrogen / chemistry
  • Magnetic Resonance Spectroscopy / methods*
  • Models, Molecular*
  • Molecular Conformation
  • Water / chemistry


  • Carbon Isotopes
  • Coumarins
  • Water
  • Hydrogen