Electronic and structural consequences of n-doping: bithiazole oligomers and partially reduced bithiazolium cations

N-methylated-poly(diakyl-bithiazoles), NPABTs, can be reduced to give reasonably stable n-doped polymers. In order to understand the changes in the electronic structure and polymer conformations upon reductive doping of NPABTs, a series of oligomers of increasing length was studied by self-consisten...

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Bibliographic Details
Published in:Synthetic metals 2001-01, Vol.116 (1), p.199-202
Main Authors: McClain, Mark D, Dudis, Douglas S
Format: Article
Language:English
Subjects:
Applied sciences
Bithiazole
Conducting polymer
Configuration
Exact sciences and technology
Interaction
n-Doping
Organic polymers
Physicochemistry of polymers
Properties and characterization
Semi-empirical
Structure, morphology and analysis
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Summary:N-methylated-poly(diakyl-bithiazoles), NPABTs, can be reduced to give reasonably stable n-doped polymers. In order to understand the changes in the electronic structure and polymer conformations upon reductive doping of NPABTs, a series of oligomers of increasing length was studied by self-consistent field (AM1) and configuration interaction (ZINDO/S) calculations. Large red shifts in the optical transitions are predicted upon n-doping, along with significant planarization of chain segments. Full planarization was not realized for n-doped materials, however, as a variety of localized units were observed.
ISSN:0379-6779
1879-3290
DOI:10.1016/S0379-6779(00)00486-0