{ "dc.contributor.author": "Poater Teixidor, Albert" , "dc.contributor.author": "Falivene, Laura" , "dc.contributor.author": "Urbina-Blanco, Cesar A." , "dc.contributor.author": "Manzini, Simone" , "dc.contributor.author": "Nolan, Steven P." , "dc.contributor.author": "Cavallo, Luigi" , "dc.date.accessioned": "2013-12-03T14:39:47Z" , "dc.date.available": "2013-12-03T14:39:47Z" , "dc.date.issued": "2013" , "dc.identifier.issn": "1477-9226 (versió paper)" , "dc.identifier.issn": "1477-9234 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/8657" , "dc.description.abstract": "Density 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" , "dc.description.sponsorship": "The 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)" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "Royal Society of Chemistry" , "dc.relation": "MICINN/PN 2012-2015/RYC-2009-05226" , "dc.relation": "AGAUR/2011BE100793" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c3dt32980a" , "dc.relation.ispartof": "© Dalton Transactions, 2013, vol. 42, núm. 20, p. 7433-7439" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Ruteni -- Compostos" , "dc.subject": "Ruthenium compounds" , "dc.subject": "Density functionals" , "dc.subject": "Funcional de densitat, Teoria del" , "dc.subject": "Metàtesi (Química)" , "dc.subject": "Metathesis (Chemistry)" , "dc.title": "How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/embargoedAccess" , "dc.embargo.terms": "Cap" , "dc.relation.projectID": "info:eu-repo/grantAgreement/EC/FP7/293900" , "dc.type.version": "info:eu-repo/semantics/publishedVersion" , "dc.identifier.doi": "http://dx.doi.org/10.1039/c3dt32980a" , "dc.contributor.funder": "Ministerio de Ciencia e Innovación (Espanya)" , "dc.contributor.funder": "Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca" }