title: Line shapes in CP/MAS (13)C NMR spectra of cellulose I.
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.
authors.affiliation: STFI-Packforsk AB, SE-114 86 Stockholm, Sweden. tomas.larsson@stfi.se
authors.forename: Per Tomas
authors.initials: PT
authors.lastname: Larsson
authors.forename: Per-Olof
authors.initials: PO
authors.lastname: Westlund
mesh_terms: D002236:Carbohydrate Conformation; D002482:Cellulose / Q000737:chemistry*; D003461:Crystallography; D003368:Gossypium / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008962:Models, Theoretical
chemical_list: D002482:Cellulose