Abstract
The transition state for the oxidative addition reaction [Rh(acac)(P(OPh) 3) 2] + CH 3I, as well as two simplified models viz. [Rh(acac)(P(OCH 3) 3) 2] and [Rh(acac)(P(OH) 3) 2], are calculated with the density functional theory (DFT) at the PW91/TZP level of theory. The full experimental model, as well as the simplified model systems, gives a good account of the experimental Rh-ligand bond lengths of both the rhodium(I) and rhodium(III) β-diketonatobis(triphenylphosphite) complexes. The relative stability of the four possible rhodium(III) reaction products is the same for all the models, with trans-[Rh(acac)(P(OPh) 3) 2(CH 3)(I)] (in agreement with experimental data) as the most stable reaction product. The best agreement between the theoretical and experimental activation parameters was obtained for the full experimental system.
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