Dynamics of benzene guest inside a self-assembled cylindrical capsule: A combined solid-state [2.sup.H] NMR and molecular dynamics simulation study

The molecular dynamics (MD) simulations and temperature-dependent solid-state [2.sup.H] NMR spectroscopy were used to investigate the reorientational dynamics of benzene-[d.sub.6] molecules hosted into the cavity of a cavitand-based, self-assembled capsule. The out-of-plane reorientation is found to be characterized by correlation times of the order of nanoseconds in the range 293-373 K and microseconds below 293 K, with activation energy almost four times the value of liquid benzene.