Time-resolved vibrational spectroscopy of a molecular shuttle

Matthijs R. Panman, Pavol Bodis, Danny J. Shaw, Bert H. Bakker, Arthur C. Newton, Euan Robert Kay, David A. Leigh, Wybren Jan Buma, Albert M. Brouwer, Sander Woutersen

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


Time-resolved vibrational spectroscopy is used to investigate the inter-component motion of an ultraviolet-triggered two-station molecular shuttle. The operation cycle of this molecular shuttle involves several intermediate species, which are observable in the amide I and amide II regions of the mid-IR spectrum. Using ab initio calculations on specific parts of the rotaxane, and by comparing the transient spectra of the normal rotaxane with that of the N-deuterated version, we can assign the observed vibrational modes of each species occurring during the shuttling cycle in an unambiguous way. The complete time-and frequency-dependent data set is analyzed using singular value decomposition (SVD). Using a kinetic model to describe the time-dependent concentrations of the transient species, we derive the absorption spectra associated with each stage in the operation cycle of the molecular shuttle, including the recombination of the charged species.

Original languageEnglish
Pages (from-to)1865-1875
Number of pages11
JournalPhysical Chemistry Chemical Physics
Issue number6
Publication statusPublished - 2012


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