Limitations of Frontier Orbital and Charge Approaches in the Description of Electrophilic Aromatic Substitution
DFT calculations at the B3LYP/aug-cc-pVDZ level of theory on some aromatic substrates showed that in the HOMO (Highest Occupied Molecular Orbital) of nitrobenzene, the atomic coefficients are not in agreement with the meta-directing behavior of this compound. The atomic coefficients are the same in...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
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MDPI AG
2025-08-01
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| coleção: | Organics |
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| Acesso em linha: | https://www.mdpi.com/2673-401X/6/3/34 |
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