The Activation Mechanism of Fe-based Olefin Metathesis Catalysts

Albert Poater*, Eva Pump, Sai Vikrama Chaitanya-Vummaleti, Luigi Cavallo

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)29-32
JournalChemical Physics Letters
Publication statusPublished - 2014

Fields of Expertise

  • Information, Communication & Computing

Treatment code (Nähere Zuordnung)

  • Theoretical


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