Evaluation of synthetic linear motor-molecule actuation energetics

摘要

By applying atomic force microscope (AFM)-based force spectros-copy together with computational modeling in the form of molecular force-field simulations, we have determined quantitatively the actuation energetics of a synthetic motor-molecule. This mul-tidisciplinary approach was performed on specifically designed, bistable, redox-controllable rotaxanes to probe the steric and electrostatic interactions that dictate their mechanical switching at the single-molecule level. The fusion of experimental force spec-troscopy and theoretical computational modeling has revealed that the repulsive electrostatic interaction, which is responsible for the molecular actuation, is as high as 65 kcal·mol~(-1), a result that is supported by ab initio calculations.