oa South African Journal of Chemistry - Methyl iodide oxidative addition to rhodium(I) complexes : a DFT and NMR study of [Rh(FcCOCHCOCF)(CO)(PPh)] and the rhodium(III) reaction products : research article

Volume 61, Issue 1
  • ISSN : 0379-4350



A theoretical (DFT) study of the equilibrium geometry of the possible reaction products of the oxidative addition reaction [Rh(FcCOCHCOCF)(CO)(PPh)] + CH I (Fc = ferrocenyl), consistent with experimental observations, revealed that the first alkyl product results from addition to RhI. Isomerization an acyl intermediate leads to a second octahedral alkyl product with the PPh 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 COCH group in the apical position.

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