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Theoretical and computational study of benzenium and toluenium isomers
Four methods of computational quantum chemistry are used in a study of hyperconjugation in protonated aromatic molecules. Benzene, benzenium, toluene, and four isomeric forms of toluenium are examined using the self-consistent field level of theory followed by configuration interaction and coupled c...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10646329/ https://www.ncbi.nlm.nih.gov/pubmed/38025065 http://dx.doi.org/10.3389/fchem.2023.1253599 |