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Issue 29, 2014
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Comparing Ru and Fe-catalyzed olefin metathesis

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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.

Graphical abstract: Comparing Ru and Fe-catalyzed olefin metathesis

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The article was received on 29 Jan 2014, accepted on 14 Apr 2014 and first published on 14 Apr 2014

Article type: Paper
DOI: 10.1039/C4DT00325J
Author version available: Download Author version (PDF)
Citation: Dalton Trans., 2014,43, 11216-11220
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    Comparing Ru and Fe-catalyzed olefin metathesis

    A. Poater, S. V. Chaitanya Vummaleti, E. Pump and L. Cavallo, Dalton Trans., 2014, 43, 11216
    DOI: 10.1039/C4DT00325J

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