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

  • Identification data

    Identifier: imarina:5128700
    Authors:
    Pena Carrodeguas, LeticiaGonzalez-Fabra, JoanCastro-Gomez, FernandoBo, CarlesKleij, Arjan W.
    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.: Pena Carrodeguas, Leticia; Gonzalez-Fabra, Joan; Castro-Gomez, Fernando; Bo, Carles; Kleij, Arjan W.;
    Department: Química Física i Inorgànica
    URV's Author/s: Bo Jané, Carles
    Keywords: Sustainable chemistry Ring-opening Polymers Polycarbonate Organic carbonates Metal-complexes Highly efficient Epoxides Density functional calculations Cyclohexene oxide Cyclic carbonates Co2 copolymers Carbon-dioxide Asymmetric alternating copolymerization Aluminium ring-opening 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: Química Organic chemistry Medicina i Materiais Interdisciplinar General medicine General chemistry Farmacia Engenharias iii Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Chemistry Catalysis Biotecnología Biodiversidade Astronomia / física
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: carles.bo@urv.cat
    Author identifier: 0000-0001-9581-2922
    Record's date: 2024-08-03
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201406334
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Chemistry-A European Journal. 21 (16): 6115-6122
    APA: Pena Carrodeguas, Leticia; Gonzalez-Fabra, Joan; Castro-Gomez, Fernando; Bo, Carles; Kleij, Arjan W.; (2015). AlIII-Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity. Chemistry-A European Journal, 21(16), 6115-6122. DOI: 10.1002/chem.201406334
    Article's DOI: 10.1002/chem.201406334
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2015
    Publication Type: Journal Publications
  • Keywords:

    Catalysis,Chemistry,Chemistry (Miscellaneous),Chemistry, Multidisciplinary,Organic Chemistry
    Sustainable chemistry
    Ring-opening
    Polymers
    Polycarbonate
    Organic carbonates
    Metal-complexes
    Highly efficient
    Epoxides
    Density functional calculations
    Cyclohexene oxide
    Cyclic carbonates
    Co2 copolymers
    Carbon-dioxide
    Asymmetric alternating copolymerization
    Aluminium
    ring-opening
    polymers
    density functional calculations
    aluminium
    Química
    Organic chemistry
    Medicina i
    Materiais
    Interdisciplinar
    General medicine
    General chemistry
    Farmacia
    Engenharias iii
    Engenharias ii
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências agrárias i
    Chemistry, multidisciplinary
    Chemistry (miscellaneous)
    Chemistry (all)
    Chemistry
    Catalysis
    Biotecnología
    Biodiversidade
    Astronomia / física
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