Comparing Ru and Fe-catalyzed olefin metathesis

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Density functional theory calculations have been used to explore the potential of Fe-based complexes with an N-heterocyclic carbene ligand, as olefin metathesis catalysts. Apart from a less endothermic reaction energy profile, a small reduction in the predicted upper energy barriers (≈ 2 kcal mol−1) is calculated in the Fe catalyzed profile with respect to the Ru catalysed profile. Overall, this study indicates that Fe-based catalysts have the potential to be very effective olefin metathesis catalysts.
Original languageEnglish
Pages (from-to)11216-11220
JournalDalton Transactions
Publication statusPublished - 2014

Fields of Expertise

  • Sonstiges

Treatment code (Nähere Zuordnung)

  • Theoretical


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