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Carbonyl Substitution in β-Diketonatodicarbonyl-rhodium(I) by Cyclo-octadiene: Relationships with Experimental, Electronic and Calculated Parameters
Abstract
The substitution rate constant of the reaction between [Rh(β-diketonato)(CO)2] 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: ln k2=8.48 (σR+σR’) – 2.24 (R2=0.99)=31.8 ΣEL – 63.0 (R2=0.99)=– 9.16 EHOMO – 52.1 (R2=0.97)=101 ΣQMulliken(Rh(CO)2) – 49.9 (R2 = 0.99).
KEYWORDS BETA-diketone, rhodium, substitution; dicarbonyl, cyclo-octadiene, DFT.
