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

To gain mechanistic insight into the acetate-assisted cyclometallations of arylimines promoted by [RuCl2(p-cymene)]2 in polar protic media, DFT geometry optimizations (with M06 and ωB97X-D3 functionals and cc-pVDZ-PP[Ru] basis set) followed...