{"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":null,"pages":null},"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}
引用次数: 1
Abstract
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.
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.
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