The activation mechanism of Fe-based olefin metathesis catalysts
dc.contributor.author | Poater, Albert | |
dc.contributor.author | Pump, Eva | |
dc.contributor.author | Vummaleti, Sai V. C. | |
dc.contributor.author | Cavallo, Luigi | |
dc.date.accessioned | 2015-08-03T12:06:07Z | |
dc.date.available | 2015-08-03T12:06:07Z | |
dc.date.issued | 2014-08 | |
dc.identifier.citation | Poater, A., Pump, E., Vummaleti, S. V. C., & Cavallo, L. (2014). The activation mechanism of Fe-based olefin metathesis catalysts. Chemical Physics Letters, 610-611, 29–32. doi:10.1016/j.cplett.2014.06.063 | |
dc.identifier.issn | 00092614 | |
dc.identifier.doi | 10.1016/j.cplett.2014.06.063 | |
dc.identifier.uri | http://hdl.handle.net/10754/563680 | |
dc.description.abstract | 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. © 2014 Elsevier B.V. | |
dc.description.sponsorship | E.P. gratefully acknowledges to Chemical Monthly of the Austrian Academy of Science (OAW) for financial support. A.P. thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900). We thank Prof. C. Slugovc for helpful discussions. | |
dc.publisher | Elsevier BV | |
dc.title | The activation mechanism of Fe-based olefin metathesis catalysts | |
dc.type | Article | |
dc.contributor.department | Chemical Science Program | |
dc.contributor.department | KAUST Catalysis Center (KCC) | |
dc.contributor.department | Physical Science and Engineering (PSE) Division | |
dc.identifier.journal | Chemical Physics Letters | |
dc.contributor.institution | Institut de Química Computacional i Catàlisi (IQCC), Departament de Química, University of Girona, E-17071 Girona, Catalonia, Spain | |
dc.contributor.institution | Catalan Institute for Water Research (ICRA), Scientific and Technological Park, University of Girona, Emili Grahit 101, E-17003 Girona, Spain | |
dc.contributor.institution | Institute for Chemistry and Technology of Materials, Graz University of Technology, Stremayrgasse 9, A-8010 Graz, Austria | |
dc.contributor.institution | Dipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, I-84084 Fisciano, Italy | |
kaust.person | Vummaleti, Sai V. C. | |
kaust.person | Cavallo, Luigi | |
kaust.person | Poater, Albert |
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