Abstract
Bistable catenanes have the potential to serve as molecular-scale switches and machines. We have chosen to study an electrochemically-switchable [2]catenane consisting of a tetracationic cyclophane and a cyclic polyether [C. P. Collier et al., Science, 2000, 289, 1172–1175]. The application of semiempirical electronic structure calculations for a large ensemble of chemically reasonable configurations of the catenane provides a structure–energy profile consistent with experimental results. The calculations not only confirm the state-dependent structural preferences previously inferred experimentally, but also give insight into the fundamental basis of the switching mechanism and resolve earlier ambiguities concerning the connectivity of the tetrathiafulvalene unit in the polyether ring.
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