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: Article

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

Huella dactilar

Alkenes
alkenes
Olefins
Chemical reactivity
Iron
polymerization
reactivity
Catalyst selectivity
Polymerization
iron
catalysts
Catalysts
selectivity
Chemical potential
attack
hardness
Hardness
Ligands
trends
ligands

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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
Martínez, Jorge ; Cruz, Victor ; Ramos, Javier ; Gutiérrez-Oliva, Soledad ; Martínez-Salazar, Javier ; Toro-Labbé, Alejandro. / On the nature of the active site in bis(imino)pyridyl iron, a catalyst for olefin polymerization. En: Journal of Physical Chemistry C. 2008 ; Vol. 112, N.º 13. pp. 5023-5028.
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abstract = "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.",
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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, vol. 112, n.º 13, pp. 5023-5028. https://doi.org/10.1021/jp7106439

On the nature of the active site in bis(imino)pyridyl iron, a catalyst for olefin polymerization. / Martínez, Jorge; Cruz, Victor; Ramos, Javier; Gutiérrez-Oliva, Soledad; Martínez-Salazar, Javier; Toro-Labbé, Alejandro.

En: Journal of Physical Chemistry C, Vol. 112, N.º 13, 03.04.2008, p. 5023-5028.

Resultado de la investigación: Article

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T1 - On the nature of the active site in bis(imino)pyridyl iron, a catalyst for olefin polymerization

AU - Martínez, Jorge

AU - Cruz, Victor

AU - Ramos, Javier

AU - Gutiérrez-Oliva, Soledad

AU - Martínez-Salazar, Javier

AU - Toro-Labbé, Alejandro

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AB - 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.

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