基于苯乙烯的有机多自由基。计算模型

IF 0.8 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Doklady Chemistry Pub Date : 2022-06-20 DOI:10.1134/S0012500822030028

A. G. Starikov, M. G. Chegerev, A. A. Starikova, V. I. Minkin

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引用次数: 1

摘要

摘要利用量子化学计算方法，预测了由芳烃和稳定自由基(1,2,3,5-二噻二唑基、1,5-二甲基-6-氧基和(2,2,6,6-四甲基哌啶-1-基)氧基)构成的新型有机多旋分子。在所研究的四基体系中，揭示了自由基取代基上不成对电子之间的反铁磁交换相互作用和顺磁中心与自由基基之间的铁磁耦合的结构。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Organic Polyradicals Based on Acenes. Computational Modeling

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Organic Polyradicals Based on Acenes. Computational Modeling

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.

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来源期刊

Doklady Chemistry 化学-化学综合

CiteScore

1.20

自引率

12.50%

发文量

审稿时长

6-12 weeks

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.