Abstract
X-ray, 13C NMR, and DFT studies on the cationic Ru(IV) allyl complex Ru(Cp*)Cl(CH3CN)(η3-PhCHCHCH2), as a PF6 salt, have revealed a marked asymmetry in the bonding of the allyl ligand, which can be interpreted as arising from differences in π-bonding from the metal center to the two terminal allyl carbons. This asymmetry in the bonding is offered as an explanation for the observed control of regioselectivity in the Ru-catalyzed allylic alkylation reaction.
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