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    Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane

    200606_200606.pdf (1.424Mb)
    Access Status
    Open access
    Authors
    Raiteri, Paolo
    Bussi, G.
    Cucinotta, C.
    Credi, A.
    Stoddart, J.
    Parrinello, M.
    Date
    2008
    Type
    Journal Article
    
    Metadata
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    Citation
    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.
    Source Title
    Angewandte Chemie-International Edition
    DOI
    10.1002/anie.200705207
    ISSN
    14337851
    Remarks

    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

    URI
    http://hdl.handle.net/20.500.11937/6147
    Collection
    • Curtin Research Publications
    Abstract

    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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