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

We report the results of AMI semi-empirical electronic structure calculatio ns on a prototype photochemically driven molecular shuttle based on a rotax ane. As inferred experimentally, the ring component of the rotaxane is show n to favor a different position about the shaft component depending on whet her the shaft is in the trans or cis conformation. The calculations show th at 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.