Ontology highlight
ABSTRACT:
SUBMITTER: Blaziak K
PROVIDER: S-EPMC7587944 | biostudies-literature | 2020 Oct
REPOSITORIES: biostudies-literature
Molecules (Basel, Switzerland) 20201020 20
In this study, we present a complete description of the addition of a model nucleophile to the nitroaromatic ring in positions occupied either by hydrogen (the first step of the S<sub>N</sub>Ar-H reaction) or a leaving group (S<sub>N</sub>Ar-X reaction) using theoretical parameters including aromaticity (HOMA), electrophilicity and nucleophilicity indices. It was shown both experimentally and by our calculations, including kinetic isotope effect modeling, that the addition of a nucleophile to th ...[more]