2026-04-19T11:20:30Zhttps://recercat.cat/oai/request

oai:recercat.cat:10256/204132024-06-18T13:56:55Zcom_2072_452955com_2072_2054col_2072_453073

00925njm 22002777a 4500 dc Martínez, Juan Pablo author Solà i Puig, Miquel author Poater Teixidor, Albert author info:eu-repo/date/embargoEnd/2022-12-23 2021-12-23 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 C60 fullerene to the NHC ligand. Based on results with the C60 in the backbone, a sterile change with respect to the catalysis of the metal center, an attempt has been made to bring C60 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 2nd generation Grubbs catalysts) to increase the steric pressure of C60 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 We are grateful to the Ministerio de Economía y Competitividad (MINECO) of Spain for projects CTQ2017-85341-P and PGC2018-097722-B-I00; Generalitat de Catalunya for project 2017SGR39, Xarxa de Referència en Química Teòrica i Computacional, and ICREA Academia prize 2019 to A. P http://hdl.handle.net/10256/20413 Catàlisi Nanotecnologia Metàtesi (Química) Alquens Catalysis Nanotechnology Metathesis (Chemistry) Alkenes Ful·lerens Fullerenes Predictive catalysis in olefin metathesis with Ru-based catalysts with annulated C60 fullerenes in the N-heterocyclic carbenes