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Modelling of dynamical processes in a molecular crystal by NMR

Author

Listed:
  • R. Decressain
  • L. Carpentier
  • E. Cochin
  • J. P. Amoureux

Abstract

In this contribution we report on the plastic crystal 1-chloroadamantane dynamics via conventional frequency dependent ( 1 H and 13 C) and field cycling NMR measurements. A suitable microscopic dynamical model, worked out from from X-ray analysis is developed and the molecular motions are interpreted in terms of: self diffusion and dipolar molecular axis combined with uniaxial rotation. In the rotator phase the molecules execute a bimodal reorientation process whereas the uniaxial rotation solely persists in the low temperature phase. In both phases, the residence times exhibit an Arrhenius temperature dependence. The results confirm the existence of a dynamic crossover transition predicted by molecular dynamics simulation. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Suggested Citation

  • R. Decressain & L. Carpentier & E. Cochin & J. P. Amoureux, 2007. "Modelling of dynamical processes in a molecular crystal by NMR," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 58(3), pages 223-230, August.
    • Handle: RePEc:spr:eurphb:v:58:y:2007:i:3:p:223-230
    DOI: 10.1140/epjb/e2007-00225-1
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