Articles producció científica> Química Física i Inorgànica

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

  • Dades identificatives

    Identificador: PC:1177
    Autors:
    Arjan W. KleijFernando Castro-GómezJoan González-FabraLeticia Peña CarrodeguasCarles Bo
    Resum:
    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.
  • Altres:

    Autor segons l'article: Arjan W. Kleij Fernando Castro-Gómez Joan González-Fabra Leticia Peña Carrodeguas Carles Bo
    Departament: Química Física i Inorgànica
    Autor/s de la URV: Arjan W. Kleij Fernando Castro-Gómez Joan González-Fabra Leticia Peña Carrodeguas BO JANÉ, CARLES
    Paraules clau: polymers density functional calculations aluminium
    Resum: 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.
    Àrees temàtiques: Chemistry Química Química
    Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 0947-6539
    Identificador de l'autor: 0000-0002-7402-4764 n/a n/a n/a 0000-0001-9581-2922
    Data d'alta del registre: 2015-05-18
    Pàgina final: 6122
    Volum de revista: 21
    Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
    Enllaç font original: https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.201406334
    URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI de l'article: 10.1002/chem.201406334
    Entitat: Universitat Rovira i Virgili
    Any de publicació de la revista: 2015
    Pàgina inicial: 6115
    Tipus de publicació: Article Artículo Article
  • Paraules clau:

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

  • Cerca a google

    Search to google scholar