Abstract
The mechanism of enyne metathesis catalyzed by first and second generation Grubbs complexes has been computationally explored at the DFT level. The relative reactivity and the regioselectivity for the reaction of differently substituted alkenes and alkynes with model Ru complexes has been studied. The usually accepted dissociative mechanism for the alkene metathesis has been explored for alkynes, and compared with an associative pathway involving initial coordination of the alkyne to the 16-electron catalyst. Our results show that an associative mechanism would be the preferred pathway for the reaction of phosphine-based (first generation) Ru carbenes, at least for small phosphines such as PMe(3), whereas for the more reactive complexes containing a heterocyclic carbene as ligand (second generation catalysts), the dissociative process is far more favourable.
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