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Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane

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Open access
Authors
Raiteri, Paolo
Bussi, G.
Cucinotta, C.
Credi, A.
Stoddart, J.
Parrinello, M.
Date
2008
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Type
Journal Article
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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.

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
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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