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Attractive Noncovalent Interactions in the Mechanism of Grubbs Second-Generation Ru Catalysts for Olefin Metathesis

2007; American Chemical Society; Volume: 9; Issue: 10 Linguagem: Inglês

10.1021/ol0705548

1523-7060

Yan Zhao, Donald G. Truhlar,

Organometallic Complex Synthesis and Catalysis

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.