By Elena Soriano, José Marco-Contelles
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Additional info for Computational Mechanisms of Au and Pt Catalyzed Reactions
A correlation of the catalytic behavior with the available structural data, coordination chemistry, and reactivity patterns, including relativistic effects, is provided which allows the underlying principles of catalytic carbophilic activation by p-acids to be formulated. We have described the electronic factors that explain the reactivity of the catalyst systems and their behavior as “soft” Lewis acids, hence preferentially Structure, Bonding, and Reactivity of Reactant Complexes and Key Intermediates 25 activating “soft” electrophiles such as p-systems.
9), this conclusion only appears valid in the presence of the highly carbocationstabilizing oxygen atoms. 1 kcal molÀ1 lower for the cationic metal-free structure 24 than for 23). Therefore, the reactivity of these key intermediates seems highly dependent upon the carbene substituents. The computed differences in structural parameters (gold–carbon bond length) and NPA charges agree with the increased barrier to C2–C3 bond rotation in 23 (Fig. 9). To verify these conclusions, the authors confirmed experimentally a difference in reactivity since 25 reacts as a gold-stabilized carbocation, whereas 23 react more as a gold-stabilized carbene.
Based on the same arguments, namely the estimation of molecular structure and energetics , has also shed light onto this duality carbene/carbocation. Barrier to bond rotational energies have been estimated as descriptors to evaluate the strength of p-bonds. At the same time, they validated the M06 functional of DFT by comparison with the F€urstner’s results described above as appropriate theoretical methodology. 2 kcal / mol (Me3P)Au H + O + + O + O Fig. 8 kcal / mol Structure, Bonding, and Reactivity of Reactant Complexes and Key Intermediates 23 concluded that other usual functionals like B3LYP or BP86 are unable to resolve the effects of different Au ligands.