Invariance of electrophilicity of independent fragments. Application to intramolecular Diels-Alder reactions

Jorge Soto-Delgado, Arie Aizman, Luis R. Domingo, Renato Contreras

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

7 Citas (Scopus)

Resumen

We herein demonstrate that the global electrophilicity may be distributed into fragments within a single molecule by using an empirical partitioning scheme of the electronic chemical potential framed on the chemical potential inequality principle. Group electrophilicity for several fragments may thereby be defined. Their values show a remarkable stability, independent of the chemical environment they are attached to. The model is applied to asses the chemical reactivity of a series of fragments involved in intramolecular Diels-Alder reactions.

Idioma originalInglés
Páginas (desde-hasta)272-277
Número de páginas6
PublicaciónChemical Physics Letters
Volumen499
N.º4-6
DOI
EstadoPublicada - 29 oct. 2010

Áreas temáticas de ASJC Scopus

  • Física y Astronomía General
  • Química física y teórica

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