Author, as appears in the article.: Jimenez-Lozano, Pablo; Skobelev, Igor Y.; Kholdeeva, Oxana A.; Poblet, Josep M.; Carbo, Jorge J.;
Department: Química Física i Inorgànica
URV's Author/s: Carbó Martin, Jorge Juan / Poblet Rius, Josep Maria
Keywords: Affordable and clean energy
Abstract: A DFT study revealed that the mechanism of alkene epoxidation with hydrogen peroxide catalyzed by Ti-containing polyoxometalates (POMs) depends on the Ti coordination environment: For rigid and hindered Ti centers, the unprecedented ¿-oxygen transfer from the titanium hydroperoxo species becomes favored over the ¿-oxygen one. Improving the model for catalyst description, the calculations were able to reproduce the Arrhenius activation energy values determined in kinetic studies. Unlike protonation, the possible ion-pairing between POMs and countercations has a minor effect on the electrophlicity of the catalyst and, consequently, on the activity of epoxidation.
Thematic Areas: Química Physical and theoretical chemistry Medicina i Materiais Interdisciplinar Inorganic chemistry General medicine Farmacia Engenharias iii Engenharias ii Engenharias i Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, inorganic & nuclear Chemistry (miscellaneous) Biotecnología Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: josepmaria.poblet@urv.cat j.carbo@urv.cat
Author identifier: 0000-0002-4533-0623 0000-0002-3945-6721
Record's date: 2024-11-16
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: https://pubs.acs.org/doi/10.1021/acs.inorgchem.6b00621
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Inorganic Chemistry. 55 (12): 6080-6084
APA: Jimenez-Lozano, Pablo; Skobelev, Igor Y.; Kholdeeva, Oxana A.; Poblet, Josep M.; Carbo, Jorge J.; (2016). Alkene Epoxidation Catalyzed by Ti-Containing Polyoxometalates: Unprecedented beta-Oxygen Transfer Mechanism. Inorganic Chemistry, 55(12), 6080-6084. DOI: 10.1021/acs.inorgchem.6b00621
Article's DOI: 10.1021/acs.inorgchem.6b00621
Entity: Universitat Rovira i Virgili
Journal publication year: 2016
Publication Type: Journal Publications
Repositori URV