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dc.contributor.authorNolan, Steve
dc.contributor.authorCavallo, Luigi
dc.contributor.authorPoater, Albert
dc.contributor.authorVummaleti, Sai V. C.
dc.contributor.authorTalarico, Giovanni
dc.date.accessioned2015-12-09T13:03:47Z
dc.date.available2015-12-09T13:03:47Z
dc.date.issued2016
dc.identifier.citationHow easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)? 2015 Org. Chem. Front.
dc.identifier.issn2052-4129
dc.identifier.doi10.1039/C5QO00281H
dc.identifier.urihttp://hdl.handle.net/10754/583497
dc.description.abstractA comparison between different M–C bonds (M = Cu(I), Ni(II), Co(I), Rh(I) and Ir(I)) has been reported by using density functional theory (DFT) calculations to explore the role of the metal in the fixation or incorporation of CO2 into such complexes. The systems investigated are various metal based congeners of the Ir-complex 8 [(cod)(IiPr)Ir-CCPh], with a ligand scaffold based on cod and IiPr ligands (cod = 1,5-cyclooctadiene; IiPr = 1,3-bis(isopropyl)imidazol-2-ylidene). The results of this study show that the calculated CO2 insertion barriers follow the trend: Cu(I) (20.8 kcal mol−1) < Rh(I) (30.0 kcal mol−1) < Co(I) (31.3 kcal mol−1) < Ir(I) (37.5 kcal mol−1) < Ni(II) (45.4 kcal mol−1), indicating that the Cu(I) based analogue is the best CO2 fixer, while Ni(II) is the worst in the studied series.
dc.language.isoen
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2015/QO/C5QO00281H
dc.rightsArchived with thanks to Org. Chem. Front.
dc.titleHow easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalOrg. Chem. Front.
dc.eprint.versionPost-print
dc.contributor.institutionDipartimento di Scienze Chimiche, Università di Napoli Federico II, Via Cintia, 80126 Napoli, Italy
dc.contributor.institutionChemistry Department, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
dc.contributor.institutionInstitut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personCavallo, Luigi
kaust.personVummaleti, Sai V. C.
refterms.dateFOA2016-11-27T00:00:00Z


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