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 comp ounds have been investigated at 273 K by means of incoherent quasielas tic neutron scattering (IQNS) and molecular dynamics simulation (MD) t echniques. From the MD trajectories, we show that the reorientational dynamics of the cyclohexane molecules involves relaxation processes ab out the C-3, molecular symmetry axis and the tunnel axis of the thiour ea host structure. The experimental IQNS spectra at 273 K an interpret ed 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.