Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane

Authors

  • Paolo Raiteri Dr.,

    1. Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via G. Buffi 13, 6900 Lugano, Switzerland, Fax: (+41) 58-666-4817
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  • Giovanni Bussi Dr.,

    1. Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via G. Buffi 13, 6900 Lugano, Switzerland, Fax: (+41) 58-666-4817
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  • Clotilde S. Cucinotta Dr.,

    1. Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via G. Buffi 13, 6900 Lugano, Switzerland, Fax: (+41) 58-666-4817
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  • Alberto Credi Prof.,

    1. Dipartimento di Chimica “G. Ciamician”, Università di Bologna via Selmi 2, 40126 Bologna, Italy, Fax: (+39) 051-209-9456
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  • J. Fraser Stoddart Prof. Sir,

    1. California NanoSystems Institute, and Department of Chemistry and Biochemistry, University of California, Los Angeles, 405 Hilgard Avenue, Los Angeles, CA 90095-1569, USA, Fax: (+1) 310-206-5621
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  • Michele Parrinello Prof.

    1. Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via G. Buffi 13, 6900 Lugano, Switzerland, Fax: (+41) 58-666-4817
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  • We thank Prof. V. Balzani and Prof. M. Venturi for discussions. Financial support from the EU (Biomach project), Ministero dell'Università e della Ricerca (PRIN 2006034123_003), and Università di Bologna are gratefully acknowledged. The CSCS and the Centro Studi e Ricerche Enrico Fermi are gratefully acknowledged for the allocation of computer time. The graphical material was supplied by M. Valle from the CSCS Visualization Group.

Abstract

original image

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.

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