Mechanism of CO2 Fixation by IrI–X Bonds (X = OH, OR, N, C)
dc.contributor.author
dc.date.accessioned
2016-12-01T09:31:42Z
dc.date.available
2016-12-01T09:31:42Z
dc.date.issued
2015-10
dc.identifier.issn
1434-1948
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dc.description.abstract
KGaA, Weinheim.Density 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
dc.description.sponsorship
A. P. thanks the Spanish Ministerio de Economía y Competitividad (MINECO) for grant CTQ2014-59832-JIN and the European Commission for a Career Integration Grant (CIG09-GA-2011-293900)
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application/pdf
dc.language.iso
eng
dc.publisher
Wiley-VCH Verlag
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-59832-JIN/ES/ESCANEO COMPUTACIONAL DE RELACIONES ESTRUCTURA%2FACTIVIDAD DE CATALIZADORES DE OXIDACION DEL AGUA PARA LA GENERACION DE H2/
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Reproducció digital del document publicat a: http://dx.doi.org/10.1002/ejic.201500905
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© European Journal of Inorganic Chemistry, 2015, vol. 2015, núm. 28, p. 4653-4657
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Mechanism of CO2 Fixation by IrI–X Bonds (X = OH, OR, N, C)
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
024311
dc.contributor.funder
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1099-0682