多硫化锂中氧化还原诱导的电子转移- DFT研究

IF 2.1 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry Pub Date : 2023-02-01 DOI:10.1080/17415993.2022.2126318

Meera Cheviri , Senthilkumar Lakshmipathi

{"title":"多硫化锂中氧化还原诱导的电子转移- DFT研究","authors":"Meera Cheviri , Senthilkumar Lakshmipathi","doi":"10.1080/17415993.2022.2126318","DOIUrl":null,"url":null,"abstract":"<div><p>This study reports the existence of redox-induced electron transfer in lithium polysulfides (RIET). The presence of redox-induced electron transfer in lithium polysulfides is confirmed using a DFT study. The sulfur gets oxidized, and lithium gets reduced during the removal of an electron from lithium polysulfides. The condensed Fukui function from Natural Population Analysis (NPA) charge and electron density augment RIET. The higher number of sulfur contributes to the total nucleophilic character of lithium polysulfide and holds lithium tightly. The presence of an electric field enhances the nucleophilicity of sulfur atoms and, hence, the reactivity of lithium polysulfides.</p></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 1","pages":"Pages 1-11"},"PeriodicalIF":2.1000,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Redox induced electron transfer in lithium polysulfide – A DFT study\",\"authors\":\"Meera Cheviri , Senthilkumar Lakshmipathi\",\"doi\":\"10.1080/17415993.2022.2126318\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This study reports the existence of redox-induced electron transfer in lithium polysulfides (RIET). The presence of redox-induced electron transfer in lithium polysulfides is confirmed using a DFT study. The sulfur gets oxidized, and lithium gets reduced during the removal of an electron from lithium polysulfides. The condensed Fukui function from Natural Population Analysis (NPA) charge and electron density augment RIET. The higher number of sulfur contributes to the total nucleophilic character of lithium polysulfide and holds lithium tightly. The presence of an electric field enhances the nucleophilicity of sulfur atoms and, hence, the reactivity of lithium polysulfides.</p></div>\",\"PeriodicalId\":17081,\"journal\":{\"name\":\"Journal of Sulfur Chemistry\",\"volume\":\"44 1\",\"pages\":\"Pages 1-11\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2023-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Sulfur Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S1741599323000508\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Sulfur Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S1741599323000508","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 1

摘要

本研究报道了多硫化锂（RIET）中存在氧化还原诱导的电子转移。使用DFT研究证实了多硫化锂中存在氧化还原诱导的电子转移。硫被氧化，而锂在从多硫化锂中去除电子的过程中被还原。来自自然布居分析（NPA）电荷和电子密度的凝聚Fukui函数增强了RIET。较高数量的硫有助于多硫化锂的总亲核性，并紧密地固定锂。电场的存在增强了硫原子的亲核性，从而增强了多硫化锂的反应性。图形摘要

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Redox induced electron transfer in lithium polysulfide – A DFT study

This study reports the existence of redox-induced electron transfer in lithium polysulfides (RIET). The presence of redox-induced electron transfer in lithium polysulfides is confirmed using a DFT study. The sulfur gets oxidized, and lithium gets reduced during the removal of an electron from lithium polysulfides. The condensed Fukui function from Natural Population Analysis (NPA) charge and electron density augment RIET. The higher number of sulfur contributes to the total nucleophilic character of lithium polysulfide and holds lithium tightly. The presence of an electric field enhances the nucleophilicity of sulfur atoms and, hence, the reactivity of lithium polysulfides.

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

Journal of Sulfur Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

4.10

自引率

9.10%

发文量

审稿时长

6-12 weeks

期刊介绍： The Journal of Sulfur Chemistry is an international journal for the dissemination of scientific results in the rapidly expanding realm of sulfur chemistry. The journal publishes high quality reviews, full papers and communications in the following areas: organic and inorganic chemistry, industrial chemistry, materials and polymer chemistry, biological chemistry and interdisciplinary studies directly related to sulfur science. Papers outlining theoretical, physical, mechanistic or synthetic studies pertaining to sulfur chemistry are welcome. Hence the target audience is made up of academic and industrial chemists with peripheral or focused interests in sulfur chemistry. Manuscripts that truly define the aims of the journal include, but are not limited to, those that offer: a) innovative use of sulfur reagents; b) new synthetic approaches to sulfur-containing biomolecules, materials or organic and organometallic compounds; c) theoretical and physical studies that facilitate the understanding of sulfur structure, bonding or reactivity; d) catalytic, selective, synthetically useful or noteworthy transformations of sulfur containing molecules; e) industrial applications of sulfur chemistry; f) unique sulfur atom or molecule involvement in interfacial phenomena; g) descriptions of solid phase or combinatorial methods involving sulfur containing substrates. Submissions pertaining to related atoms such as selenium and tellurium are also welcome. Articles offering routine heterocycle formation through established reactions of sulfur containing substrates are outside the scope of the journal.