Articles producció científica> Química Física i Inorgànica

Alkene Epoxidation Catalyzed by Ti-Containing Polyoxometalates: Unprecedented ß-Oxygen Transfer Mechanism

  • Identification data

    Identifier: PC:1758
    Authors:
    Josep M. PobletPablo Jiménez-LozanoIgor Y. SkobelevOxana A. KholdeevaJorge J. Carbó
    Abstract:
    DOI: 10.1021/acs.inorgchem.6b00621 URL: http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b00621 Filiació URV: SI
  • Others:

    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
    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/
    Article's DOI: 10.1021/acs.inorgchem.6b00621
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2016
    First page: 6080
    Publication Type: Article Artículo Article
  • Keywords:

    Compostos
    Catàlisi
    Alquens
    Epòsits
    Química
    Química
    Chemistry
    0020-1669
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