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Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach
The potential energy surfaces in gas phase and in aqueous solution for the nitration of benzene, chlorobenzene, and phenol have been elucidated with density functional theory at the M06-2X/6-311G(d,p) level combined with the polarizable continuum solvent model (PCM). Three reaction intermediates hav...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Berlin Heidelberg
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5735206/ https://www.ncbi.nlm.nih.gov/pubmed/29255940 http://dx.doi.org/10.1007/s00894-017-3561-z |