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: Thermodynamics Salen complexes Quantum theory Propylene-oxide Polymerization Poly(limonene carbonate) Organometallic compounds Organic carbonates Molecular conformation Molecular calculations Models, molecular Homogeneous catalysis Epoxy compounds Dizinc catalyst Dft analysis Cyclohexenes Cyclohexene oxide Cyclic carbonates Copolymerization Climate-change Catalysis Catàlisi homogènia Carbon dioxide Aluminum 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: 2025-02-19
Paper version: info:eu-repo/semantics/acceptedVersion
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Paper 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
Entity: Universitat Rovira i Virgili
Journal publication year: 2017
Publication Type: Journal Publications
Repositori URV