Polaron States of 3,4-Ethylenedioxythiophene Oligomers

Polaron States of 3,4-Ethylenedioxythiophene Oligomers

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 prov...

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Veröffentlicht in:Theoretical and experimental chemistry 2022-05, Vol.58 (2), p.105-108
Hauptverfasser: Terebinska, M. I., Filonenko, O. V., Tkachuk, O. I., Datsyuk, A. M., Lobanov, V. V.
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Density functional theory
Density functionals
Electric properties
Electron conductivity
Oligomers
Optical properties
Resveratrol
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Zusammenfassung: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.
ISSN:0040-5760
1573-935X
DOI:10.1007/s11237-022-09727-4