{"title":"Aromaticity of charged cyclocarbon radicals (Cn± = 6–30)","authors":"L.I. Valiulina , R. Valiyev , V.N. Cherepanov , E.V. Stepanova","doi":"10.1016/j.cplett.2024.141753","DOIUrl":null,"url":null,"abstract":"<div><div>Aromaticity of charged cyclocarbon radicals (С<sub>n</sub><sup>±</sup>=6–30) have been studied computationally at density functional level of theory based on the magnetically induced ring-current calculations. It was found that the M06-2X functional correctly reproduces the radical structure of charged cyclocarbons, while the BHandHLYP and wB97XD functionals tend to have spin contamination problems. Charged cyclocarbon (n = 6–20) radicals have a pronounced difference in the BLA between n = 4k/n = 4k +2 structures. Charged cyclocarbons (n = 6–22) are characterized by an alternating aromaticity satisfying the n = 4k/4k +2 rule. This rule breaks down in predicting the aromaticity of cyclocarbons with n ≥ 24, where the difference in the BLA between n = 4 k/4k + 2 structures disappears.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141753"},"PeriodicalIF":2.8000,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S000926142400695X","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Aromaticity of charged cyclocarbon radicals (Сn±=6–30) have been studied computationally at density functional level of theory based on the magnetically induced ring-current calculations. It was found that the M06-2X functional correctly reproduces the radical structure of charged cyclocarbons, while the BHandHLYP and wB97XD functionals tend to have spin contamination problems. Charged cyclocarbon (n = 6–20) radicals have a pronounced difference in the BLA between n = 4k/n = 4k +2 structures. Charged cyclocarbons (n = 6–22) are characterized by an alternating aromaticity satisfying the n = 4k/4k +2 rule. This rule breaks down in predicting the aromaticity of cyclocarbons with n ≥ 24, where the difference in the BLA between n = 4 k/4k + 2 structures disappears.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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