Science and Mathematics Faculty Publications

Title

Electronic and Structural Consequences of n-Doping: Bithiazole Oligomers and Partially Reduced Bithiazolium Cations

Document Type

Article

Publication Date

1-1-2001

Journal Title

Synthetic Metals

Volume

116

Issue

1-3

First Page

199

Last Page

202

Abstract

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.

Keywords

Semi-empirical, conducting polymer, n-Doping, bithiazole, configuration, interaction

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