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Issue 6, 2012
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Time-resolved vibrational spectroscopy of a molecular shuttle

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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.

Graphical abstract: Time-resolved vibrational spectroscopy of a molecular shuttle

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Article information

30 Jun 2011
04 Oct 2011
First published
28 Oct 2011

This article is Open Access

Phys. Chem. Chem. Phys., 2012,14, 1865-1875
Article type

Time-resolved vibrational spectroscopy of a molecular shuttle

M. R. Panman, P. Bodis, D. J. Shaw, B. H. Bakker, A. C. Newton, E. R. Kay, D. A. Leigh, W. J. Buma, A. M. Brouwer and S. Woutersen, Phys. Chem. Chem. Phys., 2012, 14, 1865
DOI: 10.1039/C1CP22146A

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