On the nature of the active site in bis(imino)pyridyl iron, a catalyst for olefin polymerization

Jorge Martínez, Victor Cruz, Javier Ramos, Soledad Gutiérrez-Oliva, Javier Martínez-Salazar, Alejandro Toro-Labbé

Resultado de la investigación: Contribución a una revistaArtículo

33 Citas (Scopus)

Resumen

Global and local descriptors of chemical reactivity and selectivity are used in order to characterize the nature of the active species of bis(imino)pyridyl iron, a catalyst for olefin polymerization. It is shown that chemical potential, hardness, electrophilicity, as well as the dual and multiphilic descriptors for chemical reactivity and selectivity, are adequate for characterizing the global and local reactivity trends of this organo-metallic complex. Most theoretical evidence presented in this paper indicates that the catalyst of Fe+3 seems to be more active for olefin polymerization than that of Fe+2. However, when the cocatalyst is considered, catalysts of Fe+2 and Fe+3 present similar electrophilic activity to orientate the nucleophilic attack. It is observed that this activity is well localized at the metallic center in the ferric species whereas it appears to be more delocalized on the ligands of the ferrous species.

Idioma originalInglés
Páginas (desde-hasta)5023-5028
Número de páginas6
PublicaciónJournal of Physical Chemistry C
Volumen112
N.º13
DOI
EstadoPublicada - 3 abr 2008

Áreas temáticas de ASJC Scopus

  • Materiales electrónicos, ópticos y magnéticos
  • Energía (todo)
  • Química física y teórica
  • Superficies, recubrimientos y láminas

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  • Citar esto

    Martínez, J., Cruz, V., Ramos, J., Gutiérrez-Oliva, S., Martínez-Salazar, J., & Toro-Labbé, A. (2008). On the nature of the active site in bis(imino)pyridyl iron, a catalyst for olefin polymerization. Journal of Physical Chemistry C, 112(13), 5023-5028. https://doi.org/10.1021/jp7106439