Figure 4.

Trans → cis transitions of azo-switches inside and outside the cage. (A) Kinetics of trans → cis isomerization of the excited M-AZB (top) and F-AZB (bottom) outside the cage (in solution) reported as examples. The measured transition times, reported below the isomerization arrows, are obtained from MD simulations using an atomistic model where the CNNC dihedral potential term for the trans-azobenzene derivatives (E_dih, reported in the plot as a function of the dihedral angle), is changed from the black curve (native/unperturbed state) to the blue curve (excited trans-azobenzene, S*).⁵⁰ (B) Kinetics of trans → cis isomerization of excited M-AZB (top) and F-AZB (bottom) switches confined inside the cage. Transition times for all the guests in the cage are reported in Table 1.