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

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