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

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DOI Доступ к ресурсу на сайте издателя			10.1016/j.cplett.2024.141753

Title: Aromaticity of charged cyclocarbon radicals (Cn± = 6–30)
Creator: Valiulina, Lenara I.
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Valiev, Rashid R.
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Cherepanov, Victor N.
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Stepanova, Elena V.
Date: 2025
DOI: 10.1016/j.cplett.2024.141753
Description: 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.

Created: 24-10-2025

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