A solid-state NMR study of C(70): a model molecule for amorphous carbons

Solid State Nucl Magn Reson. 2012 Apr:42:81-6. doi: 10.1016/j.ssnmr.2012.01.001. Epub 2012 Jan 25.

Abstract

We show that natural abundance, solid-state MAS-NMR (13)C INADEQUATE spectra can be recorded for crystallized C(70), using the through-bond J-coupling for the magnetization transfer. The effect of strong J-coupling can be lessened at high magnetic fields, allowing the observation of cross-peaks between close resonances. DFT calculations of the chemical shifts show an excellent agreement with the experimental values. A correlation is observed between the average CCC bond angles and the (13)C chemical shift, offering a way to understand the dispersion of (13)C chemical shifts in nanoporous activated carbons in terms of local deviations from planarity.

MeSH terms

  • Carbon / chemistry*
  • Magnetic Resonance Spectroscopy / methods*
  • Molecular Conformation

Substances

  • Carbon