A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions

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170 Citas (Scopus)

Resumen

The local nucleophilicity of simple substituted aromatic systems is shown to be described on a quantitative basis by using a condensed-to-atoms nucleophilicity index. This quantity constitutes an extension of the global nucleophilicity descriptor, N introduced for reagents in cycloaddition reactions and other organic molecules [Journal of Organic Chemistry 73 (2008) 4615-4624; Journal of Molecular Structure (THEOCHEM) 865 (2008) 68-72]. The local projection Nk is performed on the basis of the normalization condition of the Fukui functions. It is shown that such a simple index provides useful clues about the director effects of the substituents on the electrophilic aromatic substitution (EAS) reactions of aromatic compounds. A discussion of the general frame of validity for the condensed-to-atoms model is presented.

Idioma originalInglés
Páginas (desde-hasta)86-91
Número de páginas6
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen895
N.º1-3
DOI
EstadoPublicada - 15 feb 2009

Áreas temáticas de ASJC Scopus

  • Bioquímica
  • Física de la materia condensada
  • Química física y teórica

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