Molecular dynamics of guest molecules in the cyclohexane/thiourea inclusion compound: a combined MD-IQNS study

The dynamics of cyclohexane guest molecules in thiourea inclusion compounds have been investigated at 273 K by means of incoherent quasielastic neutron scattering (IQNS) and molecular dynamics simulation (MD) techniques. From the MD trajectories, we show that the reorientational dynamics of the cyclohexane molecules involves relaxation processes about the C-3, molecular symmetry axis and the tunnel axis of the thiourea host structure. The experimental IQNS spectra at 273 K an interpreted on the basis of this model and we found that the C-3 molecular axis is tilted by an angle of about 55 degrees with respect to the tunnel axis. (C) 1998 Elsevier Science B.V. All rights reserved.