Toward quantum chemical calculations of open shell molecules on quantum computers
Kenji Sugisaki · 2020
Mechanically interlocked molecular architectures (MIMAs) are supramolecular assemblies that are composed of mechanically linked molecular components. Switchable rotaxanes are a subclass of MIMAs that are good candidates for molecular machines because of their ability to undergo reversible and repeatable co-conformational isomerism in response to an external stimulus. An acid-base switchable [2](2)rotaxane has been reported to exhibit a 50% change in length upon a stimulus-induced change in protonation state, suggesting that it could serve as the fundamental element of a molecular muscle