Comparing Ru and Fe-catalyzed olefin metathesis

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

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

Abstract

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. This journal is © the Partner Organisations 2014.
Original languageEnglish (US)
Pages (from-to)11216-11220
Number of pages5
JournalDalton Transactions
Volume43
Issue number29
DOIs
StatePublished - 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: A. P. thanks the Spanish MICINN for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900). E. P. gratefully acknowledges the Chemical Monthly of the Austrian Academy of Science (OAW) for financial support. We thank Prof. C. Slugovc for helpful discussion.

ASJC Scopus subject areas

  • Inorganic Chemistry

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