Polaron States of 3,4-Ethylenedioxythiophene Oligomers

M. I. Terebinska,O. V. Filonenko, O. I. Tkachuk,A. M. Datsyuk, V. V. Lobanov

Theoretical and Experimental Chemistry（2022）

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摘要

The electronic and spatial structure of 3,4-ethylenedioxythiophene oligomer containing 12 units (E12) in 0, +1, +2, +3, and +4 charge states has been calculated by the method of density functional theory (B3LYP 6-31 G**). It is shown that electron conductivity in the oxidized oligomer E12 4+ is provided by two bipolarons at the ends of the chain.

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关键词

3,4-ethylenedioxythiophene,polaron,bipolaron,conductive polymers,oxidation state,benzoid structure,quinoid structure

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