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Predictive catalysis in olefin metathesis with Ru-based catalysts with annulated C60 fullerenes in the N-heterocyclic carbenes.

Predictive catalysis must be the tool that does not replace experiments, but acts as a selective agent, so that synthetic strategies of maximum profitability are used in the laboratory in a surgical way. Here, nanotechnology has been mixed with olefin metathesis from homogeneous Ru-NHC catalysts, specifically annulating a C 60 fullerene to the NHC ligand. Based on results with the C 60 in the backbone, a sterile change with respect to the catalysis of the metal center, an attempt has been made to bring C 60 closer to the metal, by attaching it to one of the two C-N bonds of the imidazole group of the SIMes (1,3-bis(2,4,6-trimethylphenyl)imidazolin-2-ylidene) ligand (reference NHC ligand of the 2 nd generation Grubbs catalysts) to increase the steric pressure of C 60 in the first sphere of reactivity of the metal. The DFT calculated thermodynamics and the kinetics of SIMes-derived systems show that they are efficient catalysts for olefin metathesis.