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Substituent Effect in the Cation Radicals of Monosubstituted Benzenes
In 30 monosubstituted benzene cation radicals, studied at the ωB97XD/aug-cc-pVTZ level, the phenyl rings usually adopt a compressed form, but a differently compressed form—equivalent to an elongated one—may coexist. The computational and literature ionization potentials are well correlated. The geom...
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| Publicado no: | Int J Mol Sci |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8269098/ https://ncbi.nlm.nih.gov/pubmed/34203254 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms22136936 |
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