3,4-乙烯二氧噻吩低聚物的极化子态

IF 0.7 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Theoretical and Experimental Chemistry 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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引用次数: 0

摘要

采用密度泛函理论(B3LYP 6-31 G**)计算了含12个单元的3,4-乙烯二氧噻吩低聚物(E12)在0、+1、+2、+3和+4电荷态的电子结构和空间结构。结果表明，氧化低聚物E124+的电子导电性是由链两端的两个双极化子提供的。

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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 E12⁴⁺ is provided by two bipolarons at the ends of the chain.

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来源期刊

Theoretical and Experimental Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

1.60

自引率

10.00%

发文量

审稿时长

6-12 weeks

期刊介绍： Theoretical and Experimental Chemistry is a journal for the rapid publication of research communications and reviews on modern problems of physical chemistry such as: a) physicochemical bases, principles, and methods for creation of novel processes, compounds, and materials; b) physicochemical principles of chemical process control, influence of external physical forces on chemical reactions; c) physical nanochemistry, nanostructures and nanomaterials, functional nanomaterials, size-dependent properties of materials.