Investigation of net unidirectional ring shuttling in a chemically fueled [2]catenane

Switchable rotaxanes and catenanes are environmentally responsive mechanically interlocked molecular architectures (MIMAs). Because of their ability to exhibit reversible and controllable motion in response to environmental stimuli, switchable rotaxanes and catenanes show promise for the advancement of nanoscale devices. Herein we present a study of the first ‘autonomous’ catenane-based motor (Wilson et al. in Nature 534(7606):235–240, 2016) through a domestically developed simulation tool designed to capture the basic physics/chemistry of the ring shuttling process. The results of the simulation are consistent with the experimentally inferred unidirectional motion in the catenane motor. The factors that affect ring shuttling are explored, and the features of the system that could potentially be modified to influence the rate and directional preference of ring shuttling are reported.