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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

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In Bewegung: Eine Computerstudie der lichtinduzierten Shuttel-Bewegung eines bistabilen Mehrkomponentenrotaxans in Lösung ergab, dass das Entfernen der Gegenionen von den positiv geladenen Haltepunkten entscheidend für die Effizienz der Nanomaschine sein könnte. Die Energieprofile als Funktion der Ringposition sind für den oxidierten Grundzustand (blau) und den photochemisch erzeugten, reduzierten Zustand (rot) abgebildet.

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