A. G. Starikov, M. G. Chegerev, A. A. Starikova, V. I. Minkin
{"title":"Organic Polyradicals Based on Acenes. Computational Modeling","authors":"A. G. Starikov, M. G. Chegerev, A. A. Starikova, V. I. Minkin","doi":"10.1134/S0012500822030028","DOIUrl":null,"url":null,"abstract":"<div><div><h3>\n <b>Abstract</b>\n </h3><p>New organic polyspin molecules constructed on the basis of acenes and stable radicals (1,2,3,5-di-thiadiazolyl, 1,5-dimethyl-6-oxoverdazyl, and (2,2,6,6-tetramethylpiperidin-1-yl)oxyl) have been predicted by means of quantum-chemical calculations. Among the studied tetraradical systems, the structures characterized by antiferromagnetic exchange interactions between the unpaired electrons of the radical substituents and ferromagnetic coupling of paramagnetic centers of the acenes and radical groups have been revealed.</p></div></div>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"503 1","pages":"51 - 55"},"PeriodicalIF":0.8000,"publicationDate":"2022-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Doklady Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0012500822030028","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: 1
Abstract
New organic polyspin molecules constructed on the basis of acenes and stable radicals (1,2,3,5-di-thiadiazolyl, 1,5-dimethyl-6-oxoverdazyl, and (2,2,6,6-tetramethylpiperidin-1-yl)oxyl) have been predicted by means of quantum-chemical calculations. Among the studied tetraradical systems, the structures characterized by antiferromagnetic exchange interactions between the unpaired electrons of the radical substituents and ferromagnetic coupling of paramagnetic centers of the acenes and radical groups have been revealed.
期刊介绍：
Doklady Chemistry is a journal that publishes new research in chemistry and chemical engineering of great significance. Initially the journal was a forum of the Russian Academy of Science and published only best contributions from Russia in the form of short articles. Now the journal welcomes submissions from any country in the English or Russian language. Every manuscript must be recommended by Russian or foreign members of the Russian Academy of Sciences.
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