Unravelling the shuttling mechanism in a photoswitchable multicomponent bistable rotaxane

On the move: A computational investigation of the photo‐triggered shuttling of a multicomponent bistable rotaxane in solution has shown that decomplexation of the counterions from the positively charged stations may be the efficiency‐limiting step of the nanomachine. The picture shows the free‐energy profile as a function of the ring position for the oxidized (ground) state (blue) and the reduced state (red) generated by photoexcitation.