Semi-empirical study of a prototype rotaxane-based molecular shuttle

We report the results of AMI semi-empirical electronic structure calculations on a prototype photochemically driven molecular shuttle based on a rotaxane. As inferred experimentally, the ring component of the rotaxane is shown to favor a different position about the shaft component depending on whether the shaft is in the trans or cis conformation. The calculations show that the shuttling action of the cyclodextrin ring is accompanied by the (de)formation of a kink in the shaft. Published by Elsevier Science B.V.