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Título

Mechanism for Hydride-Assisted Rearrangement from Ethylidene to Ethylene in Iridium Cationic Complexes

AutorBesora, María; Vyboishchikov, Sergei F.; Lledós, Agustí; Maseras, Feliu; Carmona, Ernesto CSIC ORCID; López Poveda, Manuel
Palabras claveEthylene
Iridium
Hydride alkylidene complexes
Alkyl ligands
Fecha de publicación14-abr-2010
EditorAmerican Chemical Society
CitaciónOrganometallics 29(9): 2040-2045 (2010)
ResumenThe cationic hydride alkylidene complexes [TpMe2Ir(═CH−CH3)(H)(PMe3)]+ and [Cp*Ir(═CH−CH3)(H)(PMe3)]+ (TpMe2 = hydrotris(3,5-dimethyl-1-pyrazolyl)borate; Cp* = pentamethylcyclopentadienyl) are experimentally known to tautomerize to the corresponding hydride alkene species. Our computational study on the mechanism shows that the reaction takes place through formation of the corresponding alkyl intermediates, with participation of species involving α- and β-CH agostic interactions. Computed energy barriers reproduce the available experimental kinetic data and agree with a much faster process in the Cp* system. The highest stabilization of the hydride alkylidene complex (the reactant) in the TpMe2 system appears as the main reason for the higher barrier found. The difference between the two complexes is due to the steric effects of the spectator ligands.
Descripción6 páginas, 3 figuras, 5 esquemas.
Versión del editorhttp://dx.doi.org/10.1021/om1000315
URIhttp://hdl.handle.net/10261/37697
DOI10.1021/om1000315
ISSN0276-7333
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