Insights into the intramolecular acetate-mediated formation of ruthenium vinylidene complexes: a ligand-assisted proton shuttle (LAPS) mechanism†‡
Abstract
The CPh
C
CHPh)(PPh3)2. An experimental study has demonstrated that this reaction occurs under very mild conditions, with significant conversion being observed at 255 K. At lower temperatures, evidence for a transient
CHPh)(PPh3)2 was obtained. A comprehensive theoretical study to
C
CHMe)(PH3)2 demonstrate that both the
CMe)(PH3)2 and the C–H agostic σ-complex Ru(κ1-OAc)(κ2-OAc)(η2{CH}-HC
CMe)(PH3)2 are minima on the potential energy surface. The lowest energy pathway for the formation of the
C
CHPh)(PPh3)2 reinforce the notion that lowest energy pathway involves the deprotonation/reprotonation of the
C
CHPh)(PPh3)2 as the thermodynamic product.
- This article is part of the themed collection: Dalton Discussion 12: Catalytic C–H and C–X bond activation (DD12)