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Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane
Author(s) -
Raiteri Paolo,
Bussi Giovanni,
Cucinotta Clotilde S.,
Credi Alberto,
Stoddart J. Fraser,
Parrinello Michele
Publication year - 2008
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200705207
Subject(s) - bistability , rotaxane , counterion , limiting , photoexcitation , mechanism (biology) , ring (chemistry) , state (computer science) , function (biology) , chemistry , nanotechnology , computer science , chemical physics , materials science , physics , optoelectronics , ion , algorithm , molecule , atomic physics , engineering , quantum mechanics , supramolecular chemistry , mechanical engineering , organic chemistry , excited state , evolutionary biology , biology
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.