带电环碳自由基的芳香性（Cn± = 6-30）

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2024-11-13 DOI:10.1016/j.cplett.2024.141753

L.I. Valiulina , R. Valiyev , V.N. Cherepanov , E.V. Stepanova

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引用次数: 0

摘要

基于磁感应环流计算，在密度泛函理论水平上研究了带电环碳自由基（Сn±=6-30）的芳香性。结果发现，M06-2X 函数正确地再现了带电环碳化物的自由基结构，而 BHandHLYP 和 wB97XD 函数则往往存在自旋污染问题。带电环碳（n = 6-20）自由基在 n = 4k/n = 4k +2 结构之间的 BLA 存在明显差异。带电环烃（n = 6-22）的特点是交替芳香，符合 n = 4k/4k +2 规则。这一规则在预测 n ≥ 24 的环碳化物的芳香性时被打破，n = 4k/4k + 2 结构之间的 BLA 差异消失了。

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Aromaticity of charged cyclocarbon radicals (Cn± = 6–30)

Aromaticity of charged cyclocarbon radicals (С_n^±=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.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

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.