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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Detalles Bibliográficos
Autores principales: Dobrowolski, Jan Cz., Dudek, Wojciech M., Karpińska, Grażyna, Baraniak, Anna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8269098/
https://www.ncbi.nlm.nih.gov/pubmed/34203254
http://dx.doi.org/10.3390/ijms22136936

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