Aromaticity of charged cyclocarbon radicals (Cn± = 6–30)
| Parent link: | Chemical Physics Letters.— .— Amsterdam: Elsevier Science Publishing Company Inc. Vol. 858.— 2024.— Article number 141753, 4 p. |
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| Інші автори: | , , , |
| Резюме: | Title screen 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 Текстовый файл AM_Agreement |
| Мова: | Англійська |
| Опубліковано: |
2024
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| Предмети: | |
| Онлайн доступ: | https://doi.org/10.1016/j.cplett.2024.141753 |
| Формат: | Електронний ресурс Частина з книги |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=678322 |
MARC
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| 200 | 1 | |a Aromaticity of charged cyclocarbon radicals (Cn± = 6–30) |f L. I. Valiulina, R. Valiyev, V. N. Cherepanov, E. V. Stepanova | |
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| 330 | |a 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 | ||
| 336 | |a Текстовый файл | ||
| 371 | 0 | |a AM_Agreement | |
| 461 | 1 | |t Chemical Physics Letters |c Amsterdam |n Elsevier Science Publishing Company Inc. | |
| 463 | 1 | |t Vol. 858 |v Article number 141753, 4 p. |d 2024 | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a cyclocarbon radicals | |
| 610 | 1 | |a aromaticity | |
| 701 | 1 | |a Valiulina |b L. |g Lenara | |
| 701 | 1 | |a Valiev |b R. R. |c chemist |c Assistant of Tomsk Polytechnic University |f 1983- |g Rashid Rinatovich |9 17654 | |
| 701 | 1 | |a Cherepanov |b V. |g Victor | |
| 701 | 1 | |a Stepanova |b E. V. |c chemist |c Associate Professor of Tomsk Polytechnic University, Candidate of Chemical Sciences |f 1988- |g Elena Vladimirovna |9 17776 | |
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