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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.accessioned2015-05-07T14:17:04Zen
dc.date.available2015-05-07T14:17:04Zen
dc.date.issued2013-06-01en
dc.identifier.citationSteric Maps to Evaluate the Role of Steric Hindrance on the IPr NHC Ligand 2013, 18:845 Procedia Computer Scienceen
dc.identifier.issn18770509en
dc.identifier.doi10.1016/j.procs.2013.05.249en
dc.identifier.urihttp://hdl.handle.net/10754/552478en
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) (IPr) 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 effect the metal environment and therefore the related catalytic behaviour by simple steric maps. Bearing in mind that there is a significant structural difference between IPr and IPr* ligands, that translated in different reactivity for several 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. Furthermore, this communication endeavours to modify further the skeleton of the IPr NHC ligand. The optimization of these bulky new systems go to the limits of the DFT computational method.en
dc.publisherElsevier BVen
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S187705091300392Xen
dc.rightsArchived with thanks to Procedia Computer Science. http://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.subjectNHC liganden
dc.subjectolefins metathesisen
dc.subjectruthenium catalystsen
dc.subjectDFT calculationsen
dc.subjectIPren
dc.titleSteric Maps to Evaluate the Role of Steric Hindrance on the IPr NHC Liganden
dc.typeConference Paperen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division*
dc.contributor.departmentKAUST Catalysis Center (KCC)*
dc.identifier.journalProcedia Computer Scienceen
dc.conference.date2013-06-05 to 2013-06-07en
dc.conference.name13th Annual International Conference on Computational Science, ICCS 2013en
dc.conference.locationBarcelona, ESPen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionInstitut de Química Computacional, Departament de Química, Universitat de Girona, Campus de Montilivi, 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.authorCavallo, Luigi*
refterms.dateFOA2018-06-13T10:48:16Z


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