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Issue 5, 2003
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Triplet states in oligomeric materials: Electron energy loss spectroscopy of thiophene and bithiophene and extrapolation to the polymer

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Abstract

High-resolution electron-energy-loss spectra of thiophene and bithiophene have been measured in the range of the low-lying singlet–triplet excitations. In combination with ab-initio calculations the observed vibrational structure within the S0 → T1 and S0 → T2 bands of thiophene is assigned and adiabatic transition energies are determined. The study of bithiophene aimed at the search for the S0 → T2 band. This transition has not been unambiguously located. The adiabatic S0 → T1 energy of thiophene, together with previous results from literature, yields a consistent set of solid phase data that can be used to model the chain length dependence of S0 → T1 excitation energies in oligothiophenes. Based on this data set and others, currently used extrapolation procedures aiming at a prediction of polymer excitation energies are evaluated. In addition, it is shown that recent semiempirical calculations do not correctly describe the convergence of the S0 → T1 energies towards infinite chain length. It is therefore advisable to apply suitable modern ab-initio methods to this problem.

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Article information


Submitted
05 Nov 2002
Accepted
08 Jan 2003
First published
27 Jan 2003

Phys. Chem. Chem. Phys., 2003,5, 827-833
Article type
Paper

Triplet states in oligomeric materials: Electron energy loss spectroscopy of thiophene and bithiophene and extrapolation to the polymer

H. Haberkern, K. R. Asmis, M. Allan and P. Swiderek, Phys. Chem. Chem. Phys., 2003, 5, 827
DOI: 10.1039/B210845C

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