Abstract
Mechanistic studies for linear cross-dimerization between 2,3-dimethylbuta-1,3-diene and para-substituted styrenes by a Ru(0) complex, Ru(η6-naphthalene) (η4–1,5-COD), were performed computationally. The COD ligand is actually not a simple spectator ligand, it engages to assist the hydrogen migration steps. The computational studies verified the oxidative coupling step to govern the overall reaction as a rate-determining step. The reaction rate was found to be correlated well with the electronegativity of styrenes.
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