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dc.contributor.authorPump, Eva
dc.contributor.authorPoater, Albert
dc.contributor.authorZirngast, Michaela
dc.contributor.authorTorvisco, Ana
dc.contributor.authorFischer, Roland C.
dc.contributor.authorCavallo, Luigi
dc.contributor.authorSlugovc, Christian
dc.date.accessioned2015-08-03T11:55:16Z
dc.date.available2015-08-03T11:55:16Z
dc.date.issued2014-05-27
dc.identifier.citationPump, E., Poater, A., Zirngast, M., Torvisco, A., Fischer, R., Cavallo, L., & Slugovc, C. (2014). Impact of Electronic Modification of the Chelating Benzylidene Ligand in cis-Dichloro-Configured Second-Generation Olefin Metathesis Catalysts on Their Activity. Organometallics, 33(11), 2806–2813. doi:10.1021/om500315t
dc.identifier.issn02767333
dc.identifier.doi10.1021/om500315t
dc.identifier.urihttp://hdl.handle.net/10754/563594
dc.description.abstractA series of electronically modified second-generation cis-dichloro ruthenium ester chelating benzylidene complexes was prepared, characterized, and benchmarked in a typical ring-opening metathesis polymerization (ROMP) experiment. The electronic tuning of the parent chelating benzylidene ligand (2-ethyl ester benzylidene) was achieved by substitution at the 4- and 5-positions with electron-withdrawing nitro or electron-donating methoxy groups. The effect of the electronic tuning on the cis-trans isomerization process was studied experimentally and theoretically. Density functional theory calculations clearly revealed the influence of electronic modification on the relative stability between the cis and trans isomers, which is decisive for the activity of the studied compounds as initiators in ROMP. © 2014 American Chemical Society.
dc.description.sponsorshipE.P. gratefully acknowledges the receipt of the "Chemical Monthly Fellowship" financed by Springer Verlag, the Austrian Academy of Sciences (OAW), and the Gesellschaft Osterreichischer Chemiker (GOCH). A.P. thanks the Spanish MICINN for a Ramon y Cajal contract (RYC-2009-05226) and the European Commission for a Career Integration Grant (CIG09-GA-2011-293900).
dc.publisherAmerican Chemical Society (ACS)
dc.titleImpact of electronic modification of the chelating benzylidene ligand in cis-dichloro-configured second-generation olefin metathesis catalysts on their activity
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalOrganometallics
dc.contributor.institutionInstitute for Chemistry and Technology of Materials, Graz University of Technology, Stremayrgasse 9, A 8010 Graz, Austria
dc.contributor.institutionCatalan Institute for Water Research (ICRA), H2O Building, Scientific and Technological Park of the University of Girona, Emili Grahit 101, E-17003 Girona, Spain
dc.contributor.institutionInstitut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, E-17071 Girona, Spain
dc.contributor.institutionInstitute of Inorganic Chemistry, Graz University of Technology, Stremayrgasse 9, A 8010 Graz, Austria
kaust.personCavallo, Luigi
dc.relation.issupplementedbyDOI:10.5517/cc11sy4x
dc.relation.issupplementedbyDOI:10.5517/cc11sy5y
dc.relation.issupplementedbyDOI:10.5517/cc11sy3w
display.relations<b> Is Supplemented By:</b> <br/> <ul><li><i>[Dataset]</i> <br/> Pump, E., Poater, A., Zirngast, M., Torvisco, A., Fischer, R., Cavallo, L., & Slugovc, C. (2014). CCDC 977279: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc11sy4x. DOI: <a href="https://doi.org/10.5517/cc11sy4x">10.5517/cc11sy4x</a> HANDLE: <a href="http://hdl.handle.net/10754/624297">10754/624297</a></li><li><i>[Dataset]</i> <br/> Pump, E., Poater, A., Zirngast, M., Torvisco, A., Fischer, R., Cavallo, L., & Slugovc, C. (2014). CCDC 977280: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc11sy5y. DOI: <a href="https://doi.org/10.5517/cc11sy5y">10.5517/cc11sy5y</a> HANDLE: <a href="http://hdl.handle.net/10754/624298">10754/624298</a></li><li><i>[Dataset]</i> <br/> Pump, E., Poater, A., Zirngast, M., Torvisco, A., Fischer, R., Cavallo, L., & Slugovc, C. (2014). CCDC 977278: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc11sy3w. DOI: <a href="https://doi.org/10.5517/cc11sy3w">10.5517/cc11sy3w</a> HANDLE: <a href="http://hdl.handle.net/10754/624296">10754/624296</a></li></ul>
dc.date.published-online2014-05-27
dc.date.published-print2014-06-09


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