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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Bibliographic Details
Published in:J Mol Model
Main Authors: Liljenberg, Magnus, Stenlid, Joakim Halldin, Brinck, Tore
Format: Artigo
Language:Inglês
Published: Springer Berlin Heidelberg 2017
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Original Paper
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5735206/
https://ncbi.nlm.nih.gov/pubmed/29255940
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-017-3561-z
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