Solvent effects on electrophilicity

P. Pérez, A. Toro-Labbé, R. Contreras

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

76 Citas (Scopus)

Resumen

Continuum solvent effect on the electrophilicity index recently proposed by Parr and co-workers (Parr, R. G.; von Szentpaly, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922) is discussed in detail. Solvent effect is introduced using the self-consistent isodensity polarized continuum model (SCI-PCM). A linear relationship is found between the change in electrophilicity index and the solvation energy as represented in the frame of the reaction field theory. The effect of a polarizable environment on the global electrophilicity is examined for a series of 18 well-known electrophiles presenting a wide diversity in structure and bonding properties. It is found that solvation enhances the electrophilicity power of neutral electrophilic ligands but attenuates this power in charged and ionic electrophiles.

Idioma originalInglés
Páginas (desde-hasta)5527-5531
Número de páginas5
PublicaciónJournal of the American Chemical Society
Volumen123
N.º23
DOI
EstadoPublicada - 2001

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Catálisis
  • Bioquímica
  • Química de coloides y superficies

Huella

Profundice en los temas de investigación de 'Solvent effects on electrophilicity'. En conjunto forman una huella única.

Citar esto