Reorientational dynamics of aromatic molecules clathrated in δ form of crystalline syndiotactic polystyrene

The reorientational relaxation of benzene, toluene, and p-xylene, which are clathrated in the δ form of crystalline syndiotactic polystyrene, was investigated using a molecular dynamics simulation. The structures of the cavity, the host–guest interactions, and the resultant effects on the reorientational dynamics of the guests were investigated in detail. The relaxation time of the in-plane phenyl ring reorientation of benzene about its C6 symmetry axis obeyed the Arrhenius law in the wide temperature range. It was found that the host–guest interactions in the clathrate compounds are significantly affected by the molecular structure of the guests.