Amino Imidazoline-2-imine-Chelated Triel Carbenoids as Ligands for Ruthenium Complexes: DFT Studies on Their Activity as Potential Olefin Metathesis Catalysts

We used a computational density functional theory approach to study second-generation Hoveyda–Grubbs-type complexes bearing Tl/Ga/In(AmIm) ligands, focusing on their application as olefin metathesis catalysts. Of these three, the organothallium compound was assessed as the most potent candidate for an efficient catalyst, exhibiting low free energy barriers (14.51 kcal/mol for the rate-determining step of the simplest metathesis process), which suggested its activity, even at low temperatures. This species may potentially catalyze not only the formation of simple olefins but also more sterically hindered ones, including the synthesis of demanding tetra-substituted alkenes.