Infrared spectra of two sexithiophenes in neutral and doped states: a theoretical and spectroscopic study

The FT-infrared spectra of two sexithiophenes having their end α,α′-positions substituted by n-hexyl or -thiohexyl groups, in neutral and doped states, are studied with the main aim of deriving information about the π-electrons delocalization and about the electronic structure of the charged defects...

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Bibliographic Details
Published in:Vibrational spectroscopy 2002-11, Vol.30 (2), p.175-189
Main Authors: Casado, J, Katz, H.E, Hernández, V, López Navarrete, J.T
Format: Article
Language:English
Subjects:
Chemical doping
Infrared spectroscopy
Oligothiophenes
Radical cation
Theoretical calculations
π-Electron interactions
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Summary:The FT-infrared spectra of two sexithiophenes having their end α,α′-positions substituted by n-hexyl or -thiohexyl groups, in neutral and doped states, are studied with the main aim of deriving information about the π-electrons delocalization and about the electronic structure of the charged defects created upon doping with iodine. The analysis of the experimental data is aided by Density Functional Theory calculations. The modifications in the electronic structure of the sexithiophene backbone induced by the n-thiohexyl encapsulation are discussed from the point of view of single molecule interactions in thiol-terminated π-conjugated oligomers bound to metallic or cluster electrodes.
ISSN:0924-2031
1873-3697
DOI:10.1016/S0924-2031(02)00021-8