In silico switch from second- to first-row transition metals in olefin metathesis: From Ru to Fe and from Rh to Co

Jesús Antonio Luque-Urrutia, Martí Gimferrer, Èric Casals-Cruañas, Albert Poater i Teixidor

Research output: Contribution to journalArticleResearchpeer-review

11 Citations (Scopus)

Abstract

Density functional theory (DFT) calculations have been used to investigate the behavior of different transition metals from Groups 8 (Fe and Ru) and 9 (Co and Rh) in an already well-known catalytic mechanism, which is based on an Ru(SIMes)(PPh3)Cl2=CH(Ph) complex. As expected, Ru has proven to perform better than their Fe, Co, and Rh counterparts. Even though the topographic steric maps analysis shows no difference in sterical hindrance for any of the metal centers, geometrically, the Fe-based species show a high rigidity with shorter and stronger bonds confirmed by Mayer Bond Orders. The systems bearing Co as a metallic center might present a reactivity that is, surprisingly, too high according to conceptual DFT, which would consequently be a drawback for the formation of the fundamental species of the reaction pathway: the metallacycle intermediate.

Original languageEnglish
Article number389
JournalCatalysts
Volume7
Issue number12
DOIs
Publication statusPublished - 14 Dec 2017

Keywords

  • Catalysis
  • Cobalt
  • Density functional theory
  • Iron
  • N-heterocyclic carbene
  • Olefin metathesis
  • Reaction mechanism
  • Rhodium
  • Ruthenium

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