The activation mechanism of Fe-based olefin metathesis catalysts

Handle URI:
http://hdl.handle.net/10754/563680
Title:
The activation mechanism of Fe-based olefin metathesis catalysts
Authors:
Poater, Albert; Pump, Eva; Vummaleti, Sai V. C. ( 0000-0001-7276-2475 ) ; Cavallo, Luigi ( 0000-0002-1398-338X )
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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division; Chemical Science Program
Publisher:
Elsevier BV
Journal:
Chemical Physics Letters
Issue Date:
Aug-2014
DOI:
10.1016/j.cplett.2014.06.063
Type:
Article
ISSN:
00092614
Sponsors:
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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorPoater, Alberten
dc.contributor.authorPump, Evaen
dc.contributor.authorVummaleti, Sai V. C.en
dc.contributor.authorCavallo, Luigien
dc.date.accessioned2015-08-03T12:06:07Zen
dc.date.available2015-08-03T12:06:07Zen
dc.date.issued2014-08en
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2014.06.063en
dc.identifier.urihttp://hdl.handle.net/10754/563680en
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.en
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.en
dc.publisherElsevier BVen
dc.titleThe activation mechanism of Fe-based olefin metathesis catalystsen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.identifier.journalChemical Physics Lettersen
dc.contributor.institutionInstitut de Química Computacional i Catàlisi (IQCC), Departament de Química, University of Girona, E-17071 Girona, Catalonia, Spainen
dc.contributor.institutionCatalan Institute for Water Research (ICRA), Scientific and Technological Park, University of Girona, Emili Grahit 101, E-17003 Girona, Spainen
dc.contributor.institutionInstitute for Chemistry and Technology of Materials, Graz University of Technology, Stremayrgasse 9, A-8010 Graz, Austriaen
dc.contributor.institutionDipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, I-84084 Fisciano, Italyen
kaust.authorVummaleti, Sai V. C.en
kaust.authorCavallo, Luigien
kaust.authorPoater, Alberten
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