Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane
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This is the accepted version of the following article: Raiteri, P. and Bussi, G. and Cucinotta, C. and Credi, A. and Stoddart, J. and Parrinello, M. 2008. Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane. Angewandte Chemie-International Edition. 47 (19): pp. 3536-3539, which has been published in final form at: http://doi.org/10.1002/anie.200705207
On the move: A computational investigation of the photo-triggered shuttling of a multicomponent bistable rotaxane in solution has shown that decomplexation of the counterions from the positively charged stations may be the efficiency-limiting step of the nanomachine. The picture shows the free-energy profile as a function of the ring position for the oxidized (ground) state (blue) and the reduced state (red) generated by photoexcitation.