oa South African Journal of Chemistry - Carbonyl substitution in β-diketonatodicarbonyl-rhodium(I) by cyclo-octadiene : relationships with experimental, electronic and calculated parameters : research article



The substitution rate constant of the reaction between [Rh(β-diketonato)(CO)] and cyclo-octadiene is related to various empirical parameters and density functional theory calculated energies and charges, β-diketonato = R'COCHCOR. Results indicate that especially the Hammett meta substituent constants (σ), the Lever electronic parameters (EL) and the density functional theory calculated energies and charges predict the substitution rate constant to a high degree of accuracy, for example: In =8.48 (σ) - 2.24 (R2=0.99)=31.8 Σ - 63.0 (R2=0.99)=-9.16 - 52.1 (R2=0.97)=101 ΣQ(Rh(CO)) - 49.9 (R2 = 0.99).


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