DLPNO-CCSD(T) and DFT study of the acetate-assisted C–H activation of benzaldimine at [RuCl2(p-cymene)]2: the relevance of ligand exchange processes at ruthenium(ii) complexes in polar protic media

Abstract

For acetate-assisted cyclometallation of benzaldimine at [RuCl2(p-cymene)]2 in MeOH, anion dissociation is the rate-determining step. Subsequent C–H bond activation events and acetate/chloride exchange at cycloruthenate are reversible processes.