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DFT-calculation-assisted prediction of the copolymerization between cyclic ketene acetals and traditional vinyl monomers

dc.rights.licenseopen
hal.structure.identifierInstitut de Chimie Radicalaire [ICR]
dc.contributor.authorTARDY, Antoine
hal.structure.identifierInstitut de Chimie Radicalaire [ICR]
dc.contributor.authorGIL, Noémie
hal.structure.identifierInstitut de Chimie Radicalaire [ICR]
dc.contributor.authorPLUMMER, Christopher
hal.structure.identifierInstitut Galien Paris-Saclay [IGPS]
dc.contributor.authorZHU, Chen
hal.structure.identifierLaboratoire de Chimie des Polymères Organiques [LCPO]
hal.structure.identifierTeam 1 LCPO : Polymerization Catalyses & Engineering
dc.contributor.authorHARRISSON, Simon
hal.structure.identifierInstitut de Chimie Radicalaire [ICR]
dc.contributor.authorSIRI, Didier
hal.structure.identifierInstitut Galien Paris-Saclay [IGPS]
dc.contributor.authorNICOLAS, Julien
hal.structure.identifierInstitut de Chimie Radicalaire [ICR]
dc.contributor.authorGIGMES, Didier
hal.structure.identifierInstitut de Chimie Radicalaire [ICR]
dc.contributor.authorGUILLANEUF, Yohann
hal.structure.identifierInstitut de Chimie Radicalaire [ICR]
dc.contributor.authorLEFAY, Catherine
dc.date.accessioned2020
dc.date.available2020
dc.date.issued2020
dc.identifier.issn1759-9954
dc.identifier.urihttps://oskar-bordeaux.fr/handle/20.500.12278/19545
dc.description.abstractEnThe radical ring-opening polymerization (rROP) of cyclic ketene acetals (CKAs) by free radical or controlled radical mechanisms attracts considerable research interest as it presents an alternative route for the synthesis of aliphatic polyesters. These monomers can undergo radical addition to their C=C double bonds which subsequently leads to propagation by ring opening. CKA/vinyl monomer copolymerization appears to be an elegant method to produce partially or fully degradable copolymers depending on the proportion of the ester functionality incorporated into the copolymer backbone. Although this approach seems promising, some important limitations still remain. Owing to DFT calculations, we are now able to understand the reactivity of CKAs and common vinyl monomers. Indeed, the calculations confirm that cross-addition is not a key parameter for the copolymerization and the reactivity ratios are linked to the homopolymerization rate coefficients of the comonomer pair. In particular, it was demonstrated that trifluoromethyl vinyl acetate (CF3VAc) should provide alternating copolymers. These structures were confirmed experimentally with reactivity ratios close to 0 for the MDO/CF3VAc system (MDO = 2-methylene-1,3-dioxepane). A solid understanding of the reactivity of CKA monomers which allows for the tunable incorporation of main-chain functionalities into copolymers would open up exciting prospects in the field of degradable materials.
dc.language.isoen
dc.publisherRoyal Society of Chemistry - RSC
dc.title.enDFT-calculation-assisted prediction of the copolymerization between cyclic ketene acetals and traditional vinyl monomers
dc.typeArticle de revue
dc.identifier.doi10.1039/D0PY01179G
dc.subject.halChimie
bordeaux.journalPolymer Chemistry
bordeaux.hal.laboratoriesLaboratoire de Chimie des Polymères Organiques (LCPO) - UMR 5629*
bordeaux.institutionBordeaux INP
bordeaux.institutionUniversité de Bordeaux
bordeaux.peerReviewedoui
hal.identifierhal-03004219
hal.version1
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03004219v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Polymer%20Chemistry&rft.date=2020&rft.eissn=1759-9954&rft.issn=1759-9954&rft.au=TARDY,%20Antoine&GIL,%20No%C3%A9mie&PLUMMER,%20Christopher&ZHU,%20Chen&HARRISSON,%20Simon&rft.genre=article


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