A Two-Step Baromechanical Cycle for Repeated Activation and Deactivation of Mechanophores

Abstract

Mechanophores that are embedded in a polymer backbone respond to the application of mechanical stretching forces by geometric changes such as bond rupture. Typically, these structural changes are irreversible, which limits the applicability of functional materials incorporating mechanophores. Using computational methods, we, here, present a general method of restoring a force-activated mechanophore to its deactivated form by using hydrostatic pressure. We use the spiropyran-merocyanine (SP-MC) interconversion to show that repeated activation of the SP mechanophore and deactivation of MC can be achieved by alternating mechanical stretching and hydrostatic compression, respectively. In the baromechanical cycle, MC acts as a “barophore” that responds to hydrostatic pressure by bond formation. The activation and deactivation of SP/MC are understood in terms of strain and electronic effects. Beneficially, this two-step baromechanical cycle can be observed in real time by using UV/vis spectroscopy. Our calculations pave the way for improving the applicability and reusability of force-responsive materials.