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. |
|---|---|
| Other Authors: | , , , |
| Summary: | 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 |
| Language: | English |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://doi.org/10.1016/j.cplett.2024.141753 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=678322 |
| Summary: | 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 |
|---|---|
| DOI: | 10.1016/j.cplett.2024.141753 |