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dc.contributor.authorPoater, Albert
dc.contributor.authorCorrea, Andrea
dc.contributor.authorPump, Eva
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2015-08-03T11:54:27Z
dc.date.available2015-08-03T11:54:27Z
dc.date.issued2014-05-25
dc.identifier.issn00093122
dc.identifier.doi10.1007/s10593-014-1491-6
dc.identifier.urihttp://hdl.handle.net/10754/563558
dc.description.abstractIn regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivity. © 2014 Springer Science+Business Media New York.
dc.description.sponsorshipL. Cavallo thanks the INSTM (CINECA Grant) for financial support. A. Poater 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).
dc.publisherSpringer Nature
dc.subjectcis/trans isomers
dc.subjectGrubbs catalyst
dc.subjectN-heterocyclic carbene
dc.subjectolefin metathesis
dc.subjectorganometallic chemistry
dc.titleCis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemistry of Heterocyclic Compounds
dc.contributor.institutionInstitut de Quimica Computacional i Catalisi, Departament de Quimica, Universitat de Girona, E-17071 Girona, Spain
dc.contributor.institutionModeling Lab for Nanostructures and Catalysis (MolNaC), Dipartimento di Chimica e Biologia, Universita di Salerno, Via Ponte don Melillo, Fisciano (SA) I-84084, Italy
dc.contributor.institutionInstitute for Chemistry and Technology of Materials, Graz University of Technology, Stremayrgasse 9, A-8010 Graz, Austria
kaust.personCavallo, Luigi
kaust.personPoater, Albert
dc.date.published-online2014-05-25
dc.date.published-print2014-06


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