Examples of the time dependence of the central (C(7)-N(5)-C(2)-C( )) dihedral angle of PTZ-DBTO2 during S 0 dynamics of PTZ-DBTO2, in toluene and the two solid state hosts, are shown in Figure (first 5 ns of each simulation). Recall that twenty such runs were performed in each host to sample available conformations. For both CBP and PYD2, it is clear that PTZ-DBTO2 can transform between the equatorial and axial conformations during the heating and cooling process. However, once the sampling enters the final 2 ns of equilibration at 300 K, the configuration is locked due to the rigidity of the solid state host.