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dc.contributor.authorVummaleti, Sai V. C.
dc.contributor.authorTalarico, Giovanni
dc.contributor.authorNolan, Steven P.
dc.contributor.authorCavallo, Luigi
dc.contributor.authorPoater, Albert
dc.date.accessioned2016-01-19T13:21:48Z
dc.date.available2016-01-19T13:21:48Z
dc.date.issued2015-09-08
dc.identifier.citationVummaleti SVC, Talarico G, Nolan SP, Cavallo L, Poater A (2015) Mechanism of CO 2 Fixation by Ir I -X Bonds (X = OH, OR, N, C) . European Journal of Inorganic Chemistry 2015: 4653–4657. Available: http://dx.doi.org/10.1002/ejic.201500905.
dc.identifier.issn1434-1948
dc.identifier.doi10.1002/ejic.201500905
dc.identifier.urihttp://hdl.handle.net/10754/594107
dc.description.abstractDensity functional theory calculations have been used to investigate the CO2 fixation mechanism proposed by Nolan et al. for the IrI complex [Ir(cod)(IiPr)(OH)] (1; cod = 1,5-cyclooctadiene; IiPr = 1,3-diisopropylimidazol-2-ylidene) and its derivatives. For 1, our results suggest that CO2 insertion is the rate-limiting step rather than the dimerization step. Additionally, in agreement with the experimental results, our results show that CO2 insertion into the Ir-OR1 (R1 = H, methyl, and phenyl) and Ir-N bonds is kinetically facile, and the calculated activation energies span a range of only 12.0-23.0 kcal/mol. Substantially higher values (35.0-50.0 kcal/mol) are reported for analogous Ir-C bonds. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
dc.publisherWiley-Blackwell
dc.subjectCarbon dioxide fixation
dc.subjectDensity functional calculations
dc.subjectGreen chemistry
dc.subjectHomogeneous catalysis
dc.subjectIridium
dc.titleMechanism of CO 2 Fixation by Ir I -X Bonds (X = OH, OR, N, C)
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalEuropean Journal of Inorganic Chemistry
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, Catalonia, Spain
kaust.personVummaleti, Sai V. C.
kaust.personCavallo, Luigi


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