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Polaron States of 3,4-Ethylenedioxythiophene Oligomers
Theoretical and Experimental Chemistry ( IF 0.7 ) Pub Date : 2022-08-25 , DOI: 10.1007/s11237-022-09727-4 M. I. Terebinska , O. V. Filonenko , O. I. Tkachuk , A. M. Datsyuk , V. V. Lobanov
中文翻译：
3,4-亚乙基二氧噻吩低聚物的极化子态
更新日期：2022-08-25
Theoretical and Experimental Chemistry ( IF 0.7 ) Pub Date : 2022-08-25 , DOI: 10.1007/s11237-022-09727-4 M. I. Terebinska , O. V. Filonenko , O. I. Tkachuk , A. M. Datsyuk , V. V. Lobanov
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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 E124+ is provided by two bipolarons at the ends of the chain.
中文翻译：
3,4-亚乙基二氧噻吩低聚物的极化子态
已通过密度泛函理论的方法 (B3LYP 6-31 G**）。结果表明，氧化低聚物 E12 4+中的电子传导性由链末端的两个双极子提供。
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