Eur. Phys. J. B 58, 223-230 (2007)
https://doi.org/10.1140/epjb/e2007-00225-1

Modelling of dynamical processes in a molecular crystal by NMR

¹ LDSMM, CNRS UMR 8024, Université de Lille-1, 59655 Villeneuve d'Ascq, France
² LCPS, Université de Lille-1, 59655 Villeneuve d'Ascq, France

Corresponding author: ^a regis.decressain@univ-lille1.fr

Received: 16 November 2006
Revised: 20 June 2006
Published online: 8 September 2007

Abstract

In this contribution we report on the plastic crystal 1-chloroadamantane dynamics via conventional frequency dependent (¹H and ¹³C) 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.