Articles producció científica> Química Física i Inorgànica

AlIII-Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity

  • Identification data

    Identifier: PC:1177
    Authors:
    Arjan W. KleijFernando Castro-GómezJoan González-FabraLeticia Peña CarrodeguasCarles Bo
    Abstract:
    Amino-triphenolate derived AlIII complexes combined with suitable nucleophiles have been investigated as binary catalysts for the coupling of limonene oxide and carbon dioxide to afford alternating polycarbonates. These catalysts are able to produce stereoregular, perfectly alternating trans-polymers from cis-limonene oxide, whereas the pure trans isomer and cis/trans mixture give rise to lower degrees of stereoregularity. The best AlIII catalyst shows the potential to mediate the conversion of both stereoisomers of limonene oxide with high conversion levels of up to 71 % under neat conditions, indicating the high degree of robustness and atom-efficiency of this catalytic process. Computational studies have revealed unique features of the binary catalyst system, among which is the preferred nucleophilic attack on the quaternary carbon centre in the limonene oxide substrate. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA.
  • Others:

    Author, as appears in the article.: Arjan W. Kleij Fernando Castro-Gómez Joan González-Fabra Leticia Peña Carrodeguas Carles Bo
    Department: Química Física i Inorgànica
    URV's Author/s: Arjan W. Kleij Fernando Castro-Gómez Joan González-Fabra Leticia Peña Carrodeguas BO JANÉ, CARLES
    Keywords: polymers density functional calculations aluminium
    Abstract: Amino-triphenolate derived AlIII complexes combined with suitable nucleophiles have been investigated as binary catalysts for the coupling of limonene oxide and carbon dioxide to afford alternating polycarbonates. These catalysts are able to produce stereoregular, perfectly alternating trans-polymers from cis-limonene oxide, whereas the pure trans isomer and cis/trans mixture give rise to lower degrees of stereoregularity. The best AlIII catalyst shows the potential to mediate the conversion of both stereoisomers of limonene oxide with high conversion levels of up to 71 % under neat conditions, indicating the high degree of robustness and atom-efficiency of this catalytic process. Computational studies have revealed unique features of the binary catalyst system, among which is the preferred nucleophilic attack on the quaternary carbon centre in the limonene oxide substrate. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA.
    Thematic Areas: Chemistry Química Química
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 0947-6539
    Author identifier: 0000-0002-7402-4764 n/a n/a n/a 0000-0001-9581-2922
    Record's date: 2015-05-18
    Last page: 6122
    Journal volume: 21
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.201406334
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Article's DOI: 10.1002/chem.201406334
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2015
    First page: 6115
    Publication Type: Article Artículo Article
  • Keywords:

    Densitat funcional
    Alumini
    polymers
    density functional calculations
    aluminium
    Chemistry
    Química
    Química
    0947-6539
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