Computational Study of the Reaction of CF with [IrMe(PEt)]: Identification of a Phosphine-Assisted C—F Activation Pathway via a Metallophosphorane Intermediate.

Density functional theory calculations have been used to model the reaction of CF with [IrMe(PEt)], which proceeds with both C-F and P-C bond activation to yield trans-[Ir(CF)(PEt)(PEtF)], CH, and CH (Blum, O.; Frolow, F.; Milstein, D. J. Chem. Soc., Chem. Commun. 1991, 258). Using a model species,...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 130; no. 46; pp. 15490 - 15499
Main Authors:	Erhardt, Stefan, Macgregor, Stuart A.
Format:	Article
Published:	American Chemical Society 11/19/2008
Subjects:	Chemical reactions Calcium fluoride Phosphine Density functionals Ligands (Chemistry) Charge exchange
Online Access:	View this record in EBSCOhost