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

Abstract

The dynamics of cyclohexane guest molecules in thiourea 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 are interpreted on the basis of this model and we found that the C 3 molecular axis is tilted by an angle of about 55° with respect to the tunnel axis.