Assessment of ten density functionals through the use of local hyper–softness to get insights about the catalytic activity: Iron–based organometallic compounds for ethylene polymerization as testing molecules

Jorge I. Martínez-Araya, Daniel Glossman-Mitnik

Resultado de la investigación: Contribución a una revistaArtículo

2 Citas (Scopus)

Resumen

Ten functionals were used to assess their capability to compute a local reactivity descriptor coming from the Conceptual Density Functional Theory on a group of iron–based organometallic compounds that have been synthesized by Zohuri, G.H. et al. in 2010; these compounds bear the following substituent groups: H-, O2N- and CH3O- at the para position of the pyridine ring and their catalytic activities were experimentally measured by these authors. The present work involved a theoretical analysis applied on the aforementioned iron–based compounds thus leading to suggest a new 2,6-bis(imino)pyridine catalyst based on iron(II) bearing a fluorine atom whose possible catalytic activity is suggested to be near the catalytic activity of the complex bearing a hydrogen atom as a substituent group by means of the so called local hyper-softness (LHS) thus opening a chance to estimate a possible value of catalytic activity for a new catalyst that has not been synthesized yet without simulating the entire process of ethylene polymerization. Since Conceptual DFT is not a predictive theory, but rather interpretative, an analysis of the used reactivity descriptor and its dependence upon the level of theory was carried in the present work, thus revealing that care should be taken when DFT calculations are used for these purposes.

Idioma originalInglés
Número de artículo42
PublicaciónJournal of Molecular Modeling
Volumen24
N.º2
DOI
EstadoPublicada - 1 feb 2018

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Informática aplicada
  • Química física y teórica
  • Química orgánica
  • Teoría computacional y matemáticas
  • Química inorgánica

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