Issue 6, 2012

Time-resolved vibrational spectroscopy of a molecular shuttle

Abstract

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

Supplementary files

Article information

Article type
Paper
Submitted
30 Jun 2011
Accepted
04 Oct 2011
First published
28 Oct 2011
This article is Open Access

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

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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