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...

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Detalles Bibliográficos
Autores principales: Liljenberg, Magnus, Stenlid, Joakim Halldin, Brinck, Tore
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2017
Materias:
Original Paper
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

Internet

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

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