Insight into the effect of contact ion pairs on C-H bond activation for the synthesis of Ru(III)-NHC complexes: A combined experimental and computational study
Abstract:The effect of contact ion pairs and comparison of the three halide ions on the C-H activation during the synthesis of Ru(III)-NHC complexes 1a and 1b have been investigated. DFT modeling of two pathways for the formation of Ru(III)-NHC complexes, viz. halide coordination pathway and ion-pair pathway, reveals the effect of ion pairing. The ion-pair path is preferred for azolium salts with Cl- and I-, whereas with Br-, the reaction follows the halide coordination route leading to the mixed halide complex. The hi… Show more
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