2026-04-17T03:06:41Zhttps://recercat.cat/oai/requestoai:recercat.cat:10256/204132024-06-18T13:56:55Zcom_2072_452955com_2072_2054col_2072_453073
RECERCAT
author
Martínez, Juan Pablo
author
Solà i Puig, Miquel
author
Poater Teixidor, Albert
2024-06-18T13:56:55Z
2024-06-18T13:56:55Z
info:eu-repo/date/embargoEnd/2022-12-232021-12-23
http://hdl.handle.net/10256/20413
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 metathesisWe 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
Tots els drets reservats info:eu-repo/semantics/openAccess
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
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion peer-reviewed