Show simple item record

dc.contributor.authorPoater, Albert
dc.contributor.authorPump, Eva
dc.contributor.authorVummaleti, Sai V. C.
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2015-08-03T12:06:07Z
dc.date.available2015-08-03T12:06:07Z
dc.date.issued2014-08
dc.identifier.issn00092614
dc.identifier.doi10.1016/j.cplett.2014.06.063
dc.identifier.urihttp://hdl.handle.net/10754/563680
dc.description.abstractDensity 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.sponsorshipE.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.publisherElsevier BV
dc.titleThe activation mechanism of Fe-based olefin metathesis catalysts
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemical Physics Letters
dc.contributor.institutionInstitut de Química Computacional i Catàlisi (IQCC), Departament de Química, University of Girona, E-17071 Girona, Catalonia, Spain
dc.contributor.institutionCatalan Institute for Water Research (ICRA), Scientific and Technological Park, University of Girona, Emili Grahit 101, E-17003 Girona, Spain
dc.contributor.institutionInstitute for Chemistry and Technology of Materials, Graz University of Technology, Stremayrgasse 9, A-8010 Graz, Austria
dc.contributor.institutionDipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, I-84084 Fisciano, Italy
kaust.personVummaleti, Sai V. C.
kaust.personCavallo, Luigi
kaust.personPoater, Albert


This item appears in the following Collection(s)

Show simple item record