Articles producció científica> Química Física i Inorgànica

Mechanistic Insights into the Carbon Dioxide/Cyclohexene Oxide Copolymerization Reaction: Is One Metal Center Enough?

  • Identification data

    Identifier: imarina:5130744
  • Authors:

    Gonzalez-Fabra, Joan
    Castro-Gomez, Fernando
    Kleij, Arjan W.
    Bo, Carles
  • Others:

    Author, as appears in the article.: Gonzalez-Fabra, Joan; Castro-Gomez, Fernando; Kleij, Arjan W.; Bo, Carles;
    Department: Química Física i Inorgànica
    URV's Author/s: Bo Jané, Carles
    Keywords: Salen complexes Propylene-oxide Poly(limonene carbonate) Organic carbonates Molecular calculations Homogeneous catalysis Dizinc catalyst Dft analysis Cyclohexene oxide Cyclic carbonates Copolymerization Climate-change Catàlisi homogènia Carbon dioxide Alternating copolymerization dft analysis cyclohexene oxide copolymerization carbon dioxide
    Abstract: A detailed study on the mechanism for the alternating copolymerization of cyclohexene oxide (CHO) and CO2 mediated by an [Al{amino-tri(phenolate)}]/NBu4I binary catalyst system was performed by using DFT-based methods. Four potential mechanisms (one monometallic and three bimetallic) were considered for the first propagation cycle of the CHO/CO2 copolymer A detailed study on the mechanism for the alternating copolymerization of cyclohexene oxide (CHO) and CO2 mediated by an [Al{amino-tri(phenolate)}]/NBu4I binary catalyst system was performed by using DFT-based methods. Four potential mechanisms (one monometallic and three bimetallic) were considered for the first propagation cycle of the CHO/CO2 copolymer.
    Thematic Areas: Química Materials science (miscellaneous) Materials science (all) Materiais Interdisciplinar Green & sustainable science & technology General materials science General energy General chemical engineering Farmacia Environmental chemistry Engenharias iii Engenharias ii Energy (miscellaneous) Energy (all) Chemistry, multidisciplinary Chemical engineering (miscellaneous) Chemical engineering (all) Biotecnología 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: 2023-10-21
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cssc.201601520
    Papper original source: Chemsuschem. 10 (6): 1233-1240
    APA: Gonzalez-Fabra, Joan; Castro-Gomez, Fernando; Kleij, Arjan W.; Bo, Carles; (2017). Mechanistic Insights into the Carbon Dioxide/Cyclohexene Oxide Copolymerization Reaction: Is One Metal Center Enough?. Chemsuschem, 10(6), 1233-1240. DOI: 10.1002/cssc.201601520
    Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/
    Article's DOI: 10.1002/cssc.201601520
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2017
    Publication Type: Journal Publications
  • Keywords:

    Chemical Engineering (Miscellaneous),Chemistry, Multidisciplinary,Energy (Miscellaneous),Environmental Chemistry,Green & Sustainable Science & Technology,Materials Science (Miscellaneous)
    Salen complexes
    Propylene-oxide
    Poly(limonene carbonate)
    Organic carbonates
    Molecular calculations
    Homogeneous catalysis
    Dizinc catalyst
    Dft analysis
    Cyclohexene oxide
    Cyclic carbonates
    Copolymerization
    Climate-change
    Catàlisi homogènia
    Carbon dioxide
    Alternating copolymerization
    dft analysis
    cyclohexene oxide
    copolymerization
    carbon dioxide
    Química
    Materials science (miscellaneous)
    Materials science (all)
    Materiais
    Interdisciplinar
    Green & sustainable science & technology
    General materials science
    General energy
    General chemical engineering
    Farmacia
    Environmental chemistry
    Engenharias iii
    Engenharias ii
    Energy (miscellaneous)
    Energy (all)
    Chemistry, multidisciplinary
    Chemical engineering (miscellaneous)
    Chemical engineering (all)
    Biotecnología
    Astronomia / física
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