调查八种四氰醌二甲烷衍生物的全球反应性概况和关键反应位点:使用 B3LYP/6-311G(d,p) 理论水平的计算研究

Mabintou Kalo, Fatogoma Diarrassouba, Demel Axel Adou, K. Bamba, N. Ziao
{"title":"调查八种四氰醌二甲烷衍生物的全球反应性概况和关键反应位点:使用 B3LYP/6-311G(d,p) 理论水平的计算研究","authors":"Mabintou Kalo, Fatogoma Diarrassouba, Demel Axel Adou, K. Bamba, N. Ziao","doi":"10.9734/csji/2024/v33i3893","DOIUrl":null,"url":null,"abstract":"In this work, it was a question of carrying out a theoretical study of the global reactivity and a characterization of the preferential sites of reactivity of eight (08) derivatives of Tetracyanoquinodimethane (TCNQ). It emerges from this study that the oxidizing power of the eight (08) molecules increases with the electrophilic character and electro-acceptor power. In terms of local reactivity, in general, nucleophilicity concerns terminal nitrogen atoms. Electrophilicity concerns the central ring carbon atoms of analogous TCNQ.","PeriodicalId":9803,"journal":{"name":"Chemical Science International Journal","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigating Global Reactivity Profiles and Key Reactive Sites of Eight Tetracyanoquinodimethane Derivatives: A Computational Study Using B3LYP/6-311G(d,p) theory level\",\"authors\":\"Mabintou Kalo, Fatogoma Diarrassouba, Demel Axel Adou, K. Bamba, N. Ziao\",\"doi\":\"10.9734/csji/2024/v33i3893\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this work, it was a question of carrying out a theoretical study of the global reactivity and a characterization of the preferential sites of reactivity of eight (08) derivatives of Tetracyanoquinodimethane (TCNQ). It emerges from this study that the oxidizing power of the eight (08) molecules increases with the electrophilic character and electro-acceptor power. In terms of local reactivity, in general, nucleophilicity concerns terminal nitrogen atoms. Electrophilicity concerns the central ring carbon atoms of analogous TCNQ.\",\"PeriodicalId\":9803,\"journal\":{\"name\":\"Chemical Science International Journal\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-04-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Science International Journal\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.9734/csji/2024/v33i3893\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Science International Journal","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.9734/csji/2024/v33i3893","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

在这项研究中,我们对四氰基二甲氧基醌(TCNQ)的八(08)种衍生物的整体反应性进行了理论研究,并对其反应性的偏好部位进行了鉴定。研究结果表明,八种 (08) 分子的氧化能力随亲电性和电接受能力的增加而增加。就局部反应性而言,一般来说,亲核性与末端氮原子有关。亲电性涉及类似 TCNQ 的中心环碳原子。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Investigating Global Reactivity Profiles and Key Reactive Sites of Eight Tetracyanoquinodimethane Derivatives: A Computational Study Using B3LYP/6-311G(d,p) theory level
In this work, it was a question of carrying out a theoretical study of the global reactivity and a characterization of the preferential sites of reactivity of eight (08) derivatives of Tetracyanoquinodimethane (TCNQ). It emerges from this study that the oxidizing power of the eight (08) molecules increases with the electrophilic character and electro-acceptor power. In terms of local reactivity, in general, nucleophilicity concerns terminal nitrogen atoms. Electrophilicity concerns the central ring carbon atoms of analogous TCNQ.
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
自引率
0.00%
发文量
0
×
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
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
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 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信