Density Functional Study of the Migratory Insertion 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 migratory insertion process [M(CO)2I3(CH3)]- → [M(CO)I3(COCH3)]- (M = Rh, Ir), which represents an important step in methanol carbonylation. The calculated free energies of activation (ΔG ⧧) are 27....

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Veröffentlicht in:	Organometallics 2000-05, Vol.19 (10), p.1973-1982
Hauptverfasser:	Cheong, Minserk, Schmid, Rochus, Ziegler, Tom
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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