Unravelling the shuttling mechanism in a photoswitchable multicomponent bistable rotaxane

Paolo Raiteri*, Giovanni Bussi, Clotilde S. Cucinotta, Alberto Credi, J. Fraser Stoddart, Michele Parrinello

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

53 Scopus citations

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. (Figure Presented).

Original languageEnglish (US)
Pages (from-to)3536-3539
Number of pages4
JournalAngewandte Chemie - International Edition
Volume47
Issue number19
DOIs
StatePublished - Apr 28 2008

Keywords

  • Computer chemistry
  • Kinetics
  • Molecular devices
  • Molecular dynamics
  • Rotaxanes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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