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Olefin polymerization on Cr(III)/SiO2: Mechanistic insights from the differences in reactivity between ethene and propene

dc.creatorDelley M.F.spa
dc.creatorPraveen C.S.spa
dc.creatorBorosy A.P.spa
dc.creatorNúñez-Zarur F.spa
dc.creatorComas-Vives A.spa
dc.creatorCopéret C.spa
dc.date.accessioned2017-12-19T19:36:42Z
dc.date.available2017-12-19T19:36:42Z
dc.date.created2017
dc.identifier.issn219517
dc.identifier.urihttp://hdl.handle.net/11407/4257
dc.description.abstractSilica-supported well-defined Cr(III) sites, which polymerize ethene, are barely reactive towards propene while they copolymerize propene and ethene, a reactivity pattern similar to what is observed for the Phillips catalyst. In contrast to ethene, propene is only polymerized in low amounts and by a small fraction of sites, while during propene/ethene copolymerization small amounts of olefinic oligomers are formed. This difference of reactivity pattern among various olefins is further examined by DFT calculations using periodic amorphous models, focusing on the initiation of polymerization by olefin insertion into the Cr–O bond vs. the heterolytic C–H activation of the alkene. For both mechanisms, we found that the initial activation displays similar energetics for propene and ethene, while the subsequent propene insertion associated with chain growth becomes rather demanding, which rationalizes the observed difference of reactivity between ethene and propene. © 2017 Elsevier Inc.eng
dc.language.isoeng
dc.publisherAcademic Press Inc.spa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85029025032&doi=10.1016%2fj.jcat.2017.08.016&partnerID=40&md5=2f7fe65684e78b4b350d61d8c50ed0ebspa
dc.sourceScopusspa
dc.titleOlefin polymerization on Cr(III)/SiO2: Mechanistic insights from the differences in reactivity between ethene and propenespa
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.contributor.affiliationDelley, M.F., ETH Zürich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 1-5, Zürich, Switzerlandspa
dc.contributor.affiliationPraveen, C.S., ETH Zürich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 1-5, Zürich, Switzerlandspa
dc.contributor.affiliationBorosy, A.P., ETH Zürich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 1-5, Zürich, Switzerlandspa
dc.contributor.affiliationNúñez-Zarur, F., ETH Zürich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 1-5, Zürich, Switzerland, Facultad de Facultad de Ciencias Básicas, Universidad de Medellín, Carrera 87 N° 30-65, Medellín, Colombiaspa
dc.contributor.affiliationComas-Vives, A., ETH Zürich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 1-5, Zürich, Switzerlandspa
dc.contributor.affiliationCopéret, C., ETH Zürich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 1-5, Zürich, Switzerlandspa
dc.identifier.doi10.1016/j.jcat.2017.08.016
dc.subject.keywordAmorphous modeleng
dc.subject.keywordCrIII siteseng
dc.subject.keywordDFT calculationseng
dc.subject.keywordEthene polymerizationeng
dc.subject.keywordPropene polymerizationeng
dc.subject.keywordSilicaeng
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.abstractSilica-supported well-defined Cr(III) sites, which polymerize ethene, are barely reactive towards propene while they copolymerize propene and ethene, a reactivity pattern similar to what is observed for the Phillips catalyst. In contrast to ethene, propene is only polymerized in low amounts and by a small fraction of sites, while during propene/ethene copolymerization small amounts of olefinic oligomers are formed. This difference of reactivity pattern among various olefins is further examined by DFT calculations using periodic amorphous models, focusing on the initiation of polymerization by olefin insertion into the Cr–O bond vs. the heterolytic C–H activation of the alkene. For both mechanisms, we found that the initial activation displays similar energetics for propene and ethene, while the subsequent propene insertion associated with chain growth becomes rather demanding, which rationalizes the observed difference of reactivity between ethene and propene. © 2017 Elsevier Inc.eng
dc.creator.affiliationETH Zürich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 1-5, Zürich, Switzerlandspa
dc.creator.affiliationFacultad de Facultad de Ciencias Básicas, Universidad de Medellín, Carrera 87 N° 30-65, Medellín, Colombiaspa
dc.relation.ispartofesJournal of Catalysisspa
dc.relation.ispartofesJournal of Catalysis Volume 354, 2017, Pages 223-230spa
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dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellínspa
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