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

Predictive catalysis in olefin metathesis with Ru-based catalysts with annulated C60 fullerenes in the N-heterocyclic carbenes Martínez, Juan Pablo Solà i Puig, Miquel Poater Teixidor, Albert Agencia Estatal de Investigación Catàlisi Nanotecnologia Metàtesi (Química) Alquens Catalysis Nanotechnology Metathesis (Chemistry) Alkenes Ful·lerens Fullerenes 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 info:eu-repo/date/embargoEnd/2022-12-23 2021-12-23 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion peer-reviewed http://hdl.handle.net/10256/20413 http://hdl.handle.net/10256/20413 eng info:eu-repo/semantics/altIdentifier/doi/10.1002/chem.202100840 info:eu-repo/semantics/altIdentifier/issn/0947-6539 info:eu-repo/semantics/altIdentifier/eissn/1521-3765 info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85341-P/ES/AVANCES EN LA REACTIVIDAD DE FULLERENOS Y NANOTUBOS: ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION/ info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097722-B-I00/ES/REDESCUBRIMIENTO IN SILICO DE MECANISMOS ASISTIDOS DUALES DE LA CATALISIS MONOMETALICA: HACIA EL TRABAJO EN CONDICIONES SUAVES/ Tots els drets reservats info:eu-repo/semantics/openAccess 10 p. application/pdf Wiley © Chemistry-A European Journal, 2021, vol. 27, p. 18074-18083 Articles publicats (D-Q) Martínez, Juan Pablo Solà i Puig, Miquel Poater Teixidor, Albert 2021 Predictive catalysis in olefin metathesis with Ru-based catalysts with annulated C60 fullerenes in the N-heterocyclic carbenes Chemistry-A European Journal 27 18074 18083