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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8269098/ https://www.ncbi.nlm.nih.gov/pubmed/34203254 http://dx.doi.org/10.3390/ijms22136936 |