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Oct 7, 2015Keywords:
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Methyl Iodide Oxidative Addition to Rhodium(I) Complexes: a DFT and NMR Study of [Rh(FcCOCHCOCF3)(CO)(PPh3)] and the Rhodium(III) Reaction Products
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
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