Author, as appears in the article.: Josep M. Poblet; Pablo Jiménez-Lozano; Igor Y. Skobelev; Oxana A. Kholdeeva; Jorge J. Carbó
Department: Química Física i Inorgànica
URV's Author/s: POBLET RIUS, JOSEP MARIA; Pablo Jiménez-Lozano; Igor Y. Skobelev; Oxana A. Kholdeeva; CARBÓ MARTIN, JORGE JUAN
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 ß-oxygen transfer from the titanium hydroperoxo species becomes favored over the ß-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.
Research group: Química Quàntica
Thematic Areas: Química Química Chemistry
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 0020-1669
Author identifier: 0000-0002-4533-0623; n/a; 0000-0003-1828-2942; n/a; 0000-0002-3945-6721
Record's date: 2016-07-04
Last page: 6084
Journal volume: 55
Papper version: info:eu-repo/semantics/acceptedVersion
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Entity: Universitat Rovira i Virgili
Journal publication year: 2016
First page: 6080
Publication Type: Article Artículo Article
Repositori URV