Density Functional Study of the Oxidative Addition Step in the Carbonylation of Methanol Catalyzed by [M(CO)2I2]- (M = Rh, Ir)

Quantum mechanical calculations based on density functional theory (DFT) have been carried out on the oxidative addition process [M(CO)2I2]- + CH3I → [M(CO)2I3(CH3)]- (M = Rh, Ir), which represents an elementary step in methanol carbonylation. The calculated free energies of activation (ΔG ⧧) in met...

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Veröffentlicht in:	Organometallics 2005-06, Vol.24 (13), p.3053-3058
Hauptverfasser:	Cheong, Minserk, Ziegler, Tom
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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