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

  • Datos identificativos

    Identificador: PC:1177
    Autores:
    Arjan W. KleijFernando Castro-GómezJoan González-FabraLeticia Peña CarrodeguasCarles Bo
    Resumen:
    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.
  • Otros:

    Autor según el artículo: Arjan W. Kleij Fernando Castro-Gómez Joan González-Fabra Leticia Peña Carrodeguas Carles Bo
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: Arjan W. Kleij Fernando Castro-Gómez Joan González-Fabra Leticia Peña Carrodeguas BO JANÉ, CARLES
    Palabras clave: polymers density functional calculations aluminium
    Resumen: 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.
    Áreas temáticas: Chemistry Química Química
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 0947-6539
    Identificador del autor: 0000-0002-7402-4764 n/a n/a n/a 0000-0001-9581-2922
    Fecha de alta del registro: 2015-05-18
    Página final: 6122
    Volumen de revista: 21
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.201406334
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI del artículo: 10.1002/chem.201406334
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2015
    Página inicial: 6115
    Tipo de publicación: Article Artículo Article
  • Palabras clave:

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