Versatile deprotonated NHC: C,N-bridged dinuclear iridium and rhodium complexes
dc.contributor.author
dc.date.accessioned
2016-11-22T08:50:54Z
dc.date.available
2016-11-22T08:50:54Z
dc.date.issued
2016-01-22
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dc.description.abstract
Bearing the versatility of N-heterocyclic carbene (NHC) ligands, here density functional theory (DFT) calculations unravel the capacity of coordination of a deprotonated NHC ligand (pNHC) to generate a doubly C2,N3-bridged dinuclear complex. Here, in particular the discussion is based on the combination of the deprotonated 1-arylimidazol (aryl = mesityl (Mes)) with [M(cod)(μ-Cl)] (M = Ir, Rh) generated two geometrical isomers of complex [M(cod){µ-C3H2N2(Mes)-κC2,κN3}]2). The latter two isomers display conformations head-to-head (H-H) and head-to-tail (H-T) of CS and C2 symmetry, respectively. The isomerization from the H-H to the H-T conformation is feasible, whereas next substitutions of the cod ligand by CO first, and PMe3 later confirm the H-T coordination as the thermodynamically preferred. It is envisaged the exchange of the metal, from iridium to rhodium, confirming here the innocence of the nature of the metal for such arrangements of the bridging ligands
dc.description.sponsorship
A.P. thanks the Spanish MINECO for a project CTQ2014-59832-JIN
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application/pdf
dc.language.iso
eng
dc.publisher
Beilstein-Institut
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/10.3762/bjoc.12.13
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Beilstein Journal of Organic Chemistry, 2016, vol. 12, p. 117-124
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Articles publicats (D-Q)
dc.rights
Attribution 3.0 Spain
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dc.subject
dc.title
Versatile deprotonated NHC: C,N-bridged dinuclear iridium and rhodium complexes
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
Cap
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
025566
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dc.relation.ProjectAcronym
dc.identifier.eissn
1860-5397