Time-resolved vibrational spectroscopy of a molecular shuttle.
Phys Chem Chem Phys
; 14(6): 1865-75, 2012 Feb 14.
Article
em En
| MEDLINE
| ID: mdl-22033540
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.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article