How easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?

Handle URI:
http://hdl.handle.net/10754/583497
Title:
How easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
Authors:
Nolan, Steve; Cavallo, Luigi ( 0000-0002-1398-338X ) ; Poater, Albert ( 0000-0002-8997-2599 ) ; Vummaleti, Sai V. C. ( 0000-0001-7276-2475 ) ; Talarico, Giovanni
Abstract:
A 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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division
Citation:
How easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)? 2015 Org. Chem. Front.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Org. Chem. Front.
Issue Date:
27-Nov-2015
DOI:
10.1039/C5QO00281H
Type:
Article
ISSN:
2052-4129
Additional Links:
http://pubs.rsc.org/en/Content/ArticleLanding/2015/QO/C5QO00281H
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorNolan, Steveen
dc.contributor.authorCavallo, Luigien
dc.contributor.authorPoater, Alberten
dc.contributor.authorVummaleti, Sai V. C.en
dc.contributor.authorTalarico, Giovannien
dc.date.accessioned2015-12-09T13:03:47Zen
dc.date.available2015-12-09T13:03:47Zen
dc.date.issued2015-11-27en
dc.identifier.citationHow easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)? 2015 Org. Chem. Front.en
dc.identifier.issn2052-4129en
dc.identifier.doi10.1039/C5QO00281Hen
dc.identifier.urihttp://hdl.handle.net/10754/583497en
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.en
dc.language.isoenen
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2015/QO/C5QO00281Hen
dc.rightsArchived with thanks to Org. Chem. Front.en
dc.titleHow easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?en
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalOrg. Chem. Front.en
dc.eprint.versionPost-printen
dc.contributor.institutionDipartimento di Scienze Chimiche, Università di Napoli Federico II, Via Cintia, 80126 Napoli, Italyen
dc.contributor.institutionChemistry Department, College of Science, King Saud University, Riyadh 11451, Saudi Arabiaen
dc.contributor.institutionInstitut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spainen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorCavallo, Luigien
kaust.authorVummaleti, Sai V. C.en
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