Attractive noncovalent interactions in the mechanism of Grubbs second-generation Ru catalysts for olefin metathesis

Second-generation ruthenium carbenoid catalysts for olefin metathesis are a hundred to a thousand times more active than first-generation catalysts, despite a slower initiation step. A new density functional capable of treating medium-range correlation energy shows that the relative rates of generation of the catalyst are determined by attractive noncovalent interactions.