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Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions

While computational prediction of chemical reactivity is possible it usually requires expert knowledge and there are relatively few computational tools that can be used by a bench chemist to help guide synthesis. The RegioSQM method for predicting the regioselectivity of electrophilic aromatic subst...

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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Kromann, Jimmy C., Jensen, Jan H., Kruszyk, Monika, Jessing, Mikkel, Jørgensen, Morten
Formato: Artigo
Idioma:Inglês
Publicado em: Royal Society of Chemistry 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5869546/
https://ncbi.nlm.nih.gov/pubmed/29629133
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc04156j
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