The activation mechanism of Fe-based olefin metathesis catalysts

Albert Poater, Eva Pump, Sai V. C. Vummaleti, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

Density functional theory calculations have been used to describe the first turnover for olefin metathesis reaction of a homogenous Fe-based catalyst bearing a N-heterocyclic carbene ligand with methoxyethene as a substrate. Equal to conventional Ru-based catalysts, the activation of its Fe congener occurs through a dissociative mechanism, however with a more exothermic reaction energy profile. Predicted upper energy barriers were calculated to be on average ∼2 kcal/mol more beneficial for Fe catalyzed metathesis. Overall, this present computational study emphasises on advantages of Fe-based metathesis and gives a potential recipe for the design of an efficient Fe-based olefin metathesis catalysts. © 2014 Elsevier B.V.
Original languageEnglish (US)
Pages (from-to)29-32
Number of pages4
JournalChemical Physics Letters
Volume610-611
DOIs
StatePublished - Aug 2014

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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