Author, as appears in the article.: Biosca, M; de la Cruz-Sánchez, P; Faiges, J; Margalef, J; Salomó, E; Riera, A; Verdaguer, X; Ferré, J; Maseras, F; Besora, M; Pamies, O; Diéguez, M
Department: Química Física i Inorgànica
URV's Author/s: Besora Bonet, Maria / Biosca Brull, Maria / De La Cruz Sánchez Badia, Pol / Diéguez Fernández, Montserrat / Faiges Marcos, Jorge / Ferré Baldrich, Joan / Margalef Pallarès, Jèssica / Pamies Ollé, Oscar
Keywords: Unfunctionalized olefins P-n ligands Oxazoline ligands Organic carbonates Olefins Minimally functionalized olefins Mechanistic insights Matrix metalloproteinases Iridium Highly enantioselective hydrogenation Gaussian-basis sets Effective core potentials Dft calculations Correlated molecular calculations Asymmetric hydrogenation
Abstract: The Ir-MaxPHOX-type catalysts demonstrated high catalytic performance in the hydrogenation of a wide range of nonchelating olefins with different geometries, substitution patterns, and degrees of functionalization. These air-stable and readily available catalysts have been successfully applied in the asymmetric hydrogenation of di-, tri-, and tetrasubstituted olefins (ee ' s up to 9996). The combination of theoretical calculations and deuterium labeling experiments led to the uncovering of the factors responsible for the enantioselectivity observed in the reaction, allowing the rationalization of the most suitable substrates for these Ircatalysts.
Thematic Areas: Química Materiais Interdisciplinar General chemistry Engenharias ii Ciências agrárias i Chemistry, physical Chemistry (miscellaneous) Chemistry (all) Catalysis Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: maria.biosca@urv.cat maria.besora@urv.cat pol.delacruzsanchez@estudiants.urv.cat pol.delacruzsanchez@estudiants.urv.cat jorge.faiges@urv.cat oscar.pamies@urv.cat joan.ferre@urv.cat montserrat.dieguez@urv.cat
Author identifier: 0000-0002-9116-6318 0000-0002-6656-5827 0000-0002-2352-8508 0000-0001-6240-413X 0000-0002-8450-0656
Record's date: 2024-08-03
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://pubs.acs.org/doi/10.1021/acscatal.2c05579
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Acs Catalysis. 3020-3035
APA: Biosca, M; de la Cruz-Sánchez, P; Faiges, J; Margalef, J; Salomó, E; Riera, A; Verdaguer, X; Ferré, J; Maseras, F; Besora, M; Pamies, O; Diéguez, M (2023). P-Stereogenic Ir-MaxPHOX: A Step toward Privileged Catalysts for Asymmetric Hydrogenation of Nonchelating Olefins. Acs Catalysis, (), 3020-3035. DOI: 10.1021/acscatal.2c05579
Article's DOI: 10.1021/acscatal.2c05579
Entity: Universitat Rovira i Virgili
Journal publication year: 2023
Publication Type: Journal Publications
Repositori URV