Abstract

CONRADIE, Marrigje M.  and  CONRADIE, Jeanet. Methyl iodide oxidative addition to rhodium(I) complexes: A DFT and NMR study of [Rh(FcCOCHCOCf3)(CO)(pph3)] and the rhodium(III) reaction products. S.Afr.j.chem. (Online) [online]. 2008, vol.61, pp.102-111. ISSN 1996-840X.

A theoretical (DFT) study of the equilibrium geometry of the possible reaction products of the oxidative addition reaction [Rh(FcCOCHCOCF₃)(CO)(PPh₃)] + CH₃I (Fc = ferrocenyl), consistent with experimental observations, revealed that the first alkyl product results from trans addition to Rh^I. Isomerization via an acyl intermediate leads to a second octahedral alkyl product with the PPh₃ group and the iodide above and below the square plane. Theoretical computations also revealed that the thermodynamic acyl product adopts a square-pyramidal geometry with the COCH₃ group in the apical position.

Keywords : DFT; computational; rhodium; B-diketone, NMR.

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