Main Article Content

Methyl Iodide Oxidative Addition to Rhodium(I) Complexes: a DFT and NMR Study of [Rh(FcCOCHCOCF<sub>3</sub>)(CO)(PPh<sub>3</sub>)] and the Rhodium(III) Reaction Products


MM Conradie
J Conradie

Abstract

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 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.

Keywords: DFT, computational, rhodium, β-diketone, NMR

PDF and Supplementry file attached


Journal Identifiers


eISSN: 1996-840X
print ISSN: 0379-4350