Line shapes in CP/MAS (13)C NMR spectra of cellulose I

Spectrochim Acta A Mol Biomol Spectrosc. 2005 Nov;62(1-3):539-46. doi: 10.1016/j.saa.2005.01.021. Epub 2005 Jun 13.

Abstract

The CP/MAS (13)C NMR line shape of cellulose I has been qualitatively analyzed by direct simulations using the Ornstein-Uhlenbeck stochastic process and the Kubo model. Both approaches describe a anhydroglucose C4 carbon as a oscillator with fluctuating Larmor frequency. The NMR resonance frequency is written omega=omega +omega(t), where the fluctuating part with zero mean was modelled as a stationary Markov diffusion process. The simulation results both motivates the use of multiple line shapes when fitting CP/MAS (13)C NMR spectra recorded on cellulose I and gives some insights into why signals from crystalline cellulose I give rise to Lorentzian line shapes.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Carbohydrate Conformation
  • Cellulose / chemistry*
  • Crystallography
  • Gossypium / chemistry
  • Magnetic Resonance Spectroscopy / methods
  • Models, Theoretical

Substances

  • Cellulose