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    Comparing Ru and Fe-catalyzed olefin metathesis

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    Type
    Article
    Authors
    Poater, Albert cc
    Vummaleti, Sai V. C. cc
    Pump, Eva cc
    Cavallo, Luigi cc
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2014
    Permanent link to this record
    http://hdl.handle.net/10754/563222
    
    Metadata
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    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.
    Citation
    Poater, A., Chaitanya Vummaleti, S. V., Pump, E., & Cavallo, L. (2014). Comparing Ru and Fe-catalyzed olefin metathesis. Dalton Trans., 43(29), 11216–11220. doi:10.1039/c4dt00325j
    Sponsors
    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.
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Dalton Transactions
    DOI
    10.1039/c4dt00325j
    ae974a485f413a2113503eed53cd6c53
    10.1039/c4dt00325j
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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