oa South African Journal of Chemistry - Methyl iodide oxidative addition to rhodium(I) complexes : a DFT and NMR study of [Rh(FcCOCHCOCF3)(CO)(PPh3)] and the rhodium(III) reaction products : research article
|Article Title||Methyl iodide oxidative addition to rhodium(I) complexes : a DFT and NMR study of [Rh(FcCOCHCOCF3)(CO)(PPh3)] and the rhodium(III) reaction products : research article|
|© Publisher:||South African Chemical Institute (SACI)|
|Journal||South African Journal of Chemistry|
|Author||M.M. Conradie and J. Conradie|
|Publication Date||Jan 2008|
|Pages||102 - 111|
|Keyword(s)||[beta]-diketone, Computational, DFT, NMR and Rhodium|
A theoretical (DFT) study of the equilibrium geometry of the possible reaction products of the oxidative addition reaction [Rh(FcCOCHCOCF3)(CO)(PPh3)] + CH3 I (Fc = ferrocenyl), consistent with experimental observations, revealed that the first alkyl product results from trans addition to RhI. 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.
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