RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

We present RegioSQM20, a new version of RegioSQM (Chem Sci 9:660, 2018), which predicts the regioselectivities of electrophilic aromatic substitution (EAS) reactions from the calculation of proton affinities. The following improvements have been made: The open source semiempirical tight binding prog...

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Detalles Bibliográficos
Autores principales: Ree, Nicolai, Göller, Andreas H., Jensen, Jan H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7881568/
https://www.ncbi.nlm.nih.gov/pubmed/33579374
http://dx.doi.org/10.1186/s13321-021-00490-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7881568/
https://www.ncbi.nlm.nih.gov/pubmed/33579374
http://dx.doi.org/10.1186/s13321-021-00490-7

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