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dc.contributor.authorPoater, Albert
dc.contributor.authorFalivene, Laura
dc.contributor.authorUrbina-Blanco, César A.
dc.contributor.authorManzini, Simone
dc.contributor.authorNolan, Steven P.
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2015-08-03T10:39:50Z
dc.date.available2015-08-03T10:39:50Z
dc.date.issued2013
dc.identifier.issn14779226
dc.identifier.doi10.1039/c3dt32980a
dc.identifier.urihttp://hdl.handle.net/10754/562485
dc.description.abstractDensity functional theory (DFT) calculations were used to predict and rationalize the effect of the modification of the structure of the prototype 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) N-heterocyclic carbene (NHC) ligand. The modification consists in the substitution of the methyl groups of ortho isopropyl substituent with phenyl groups, and here we plan to describe how such significant changes affect the metal environment and therefore the related catalytic behaviour. Bearing in mind that there is a significant structural difference between both ligands in different olefin metathesis reactions, here by means of DFT we characterize where the NHC ligand plays a more active role and where it is a simple spectator, or at least its modification does not significantly change its catalytic role/performance. © 2013 The Royal Society of Chemistry.
dc.description.sponsorshipThe research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no. CP-FP 211468-2 EUMET. A. P. and L. C. thank BSC (QCM-2010-2-0020), and the HPC team of Enea for using the ENEA-GRID and the HPC facilities CRESCO in Portici (Italy) for access to remarkable computational resources. A. P. thanks the Spanish MICINN for a Ramon y Cajal contract (RYC-2009-05226), European Commission for a Career Integration Grant (CIG09-GA-2011-293900), and Generalitat de Catalunya (2011BE100793). SPN is a Royal Society Wolfson Research Merit Award holder.
dc.publisherRoyal Society of Chemistry (RSC)
dc.titleHow does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalDalton Transactions
dc.contributor.institutionInstitut de Química Computacional, Departament de Química, Universitat de Girona, E-17071 Girona, Catalonia, Spain
dc.contributor.institutionDipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, 84084 Fisciano, Italy
dc.contributor.institutionEaStCHEM School of Chemistry, University of St Andrews, North Haugh, St Andrews, Fife, KY16 9ST, United Kingdom
kaust.personCavallo, Luigi


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