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
{"title":"3,4-乙烯二氧噻吩低聚物的极化子态","authors":"M. I. Terebinska,&nbsp;O. V. Filonenko,&nbsp;O. I. Tkachuk,&nbsp;A. M. Datsyuk,&nbsp;V. V. Lobanov","doi":"10.1007/s11237-022-09727-4","DOIUrl":null,"url":null,"abstract":"<div><div><p>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<sup>4+</sup> is provided by two bipolarons at the ends of the chain.</p></div></div>","PeriodicalId":796,"journal":{"name":"Theoretical and Experimental Chemistry","volume":null,"pages":null},"PeriodicalIF":0.7000,"publicationDate":"2022-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Polaron States of 3,4-Ethylenedioxythiophene Oligomers\",\"authors\":\"M. I. Terebinska,&nbsp;O. V. Filonenko,&nbsp;O. I. Tkachuk,&nbsp;A. M. Datsyuk,&nbsp;V. V. Lobanov\",\"doi\":\"10.1007/s11237-022-09727-4\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div><p>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<sup>4+</sup> is provided by two bipolarons at the ends of the chain.</p></div></div>\",\"PeriodicalId\":796,\"journal\":{\"name\":\"Theoretical and Experimental Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.7000,\"publicationDate\":\"2022-08-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Theoretical and Experimental Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11237-022-09727-4\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Theoretical and Experimental Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11237-022-09727-4","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

摘要图片

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
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.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Theoretical and Experimental Chemistry
Theoretical and Experimental Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
1.60
自引率
10.00%
发文量
30
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.
期刊最新文献
Initiation of Radical-Chain Aerobic Oxidation of Cumene by Potassium Permanganate and N-Hydroxysuccinimide Spin-Orbit Interaction During the Activation of Molecular Oxygen by Oxidases and Cofactor-Free Oxygenases: A Review Electrochemical Properties of Composites Based on Carbon Nanomaterials: A Review High-Temperature Spiro-(1,1′)-Bipyrrolidinium Tetrafluoroborate-Based Organic Electrolytes for Supercapacitors Vapor-Phase Carbonylation of Methanol with the Obtaining of Acetyls on Solid-Phase Catalysts: A Review
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1