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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.accessioned2015-05-07T14:17:04Z
dc.date.available2015-05-07T14:17:04Z
dc.date.issued2013-06-01
dc.identifier.citationSteric Maps to Evaluate the Role of Steric Hindrance on the IPr NHC Ligand 2013, 18:845 Procedia Computer Science
dc.identifier.issn18770509
dc.identifier.doi10.1016/j.procs.2013.05.249
dc.identifier.urihttp://hdl.handle.net/10754/552478
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.
dc.publisherElsevier BV
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S187705091300392X
dc.rightsArchived with thanks to Procedia Computer Science. http://creativecommons.org/licenses/by-nc-nd/3.0/
dc.subjectNHC ligand
dc.subjectolefins metathesis
dc.subjectruthenium catalysts
dc.subjectDFT calculations
dc.subjectIPr
dc.titleSteric Maps to Evaluate the Role of Steric Hindrance on the IPr NHC Ligand
dc.typeConference Paper
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.identifier.journalProcedia Computer Science
dc.conference.date2013-06-05 to 2013-06-07
dc.conference.name13th Annual International Conference on Computational Science, ICCS 2013
dc.conference.locationBarcelona, ESP
dc.eprint.versionPublisher's Version/PDF
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.personCavallo, Luigi
refterms.dateFOA2018-06-13T10:48:16Z


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