Please use this identifier to cite or link to this item: http://hdl.handle.net/10773/36101
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dc.contributor.authorNolasco, Mariela M.pt_PT
dc.contributor.authorRodrigues, Leonor C.pt_PT
dc.contributor.authorAraújo, Catarina F.pt_PT
dc.contributor.authorCoimbra, Mariana M.pt_PT
dc.contributor.authorRibeiro-Claro, Paulopt_PT
dc.contributor.authorVaz, Pedro D.pt_PT
dc.contributor.authorRudić, Svemirpt_PT
dc.contributor.authorSilvestre, Armando J. D.pt_PT
dc.contributor.authorBouyahya, Chaimapt_PT
dc.contributor.authorMajdoub, Mustaphapt_PT
dc.contributor.authorSousa, Andreia F.pt_PT
dc.date.accessioned2023-01-30T11:18:21Z-
dc.date.available2023-01-30T11:18:21Z-
dc.date.issued2022-12-06-
dc.identifier.urihttp://hdl.handle.net/10773/36101-
dc.description.abstractThis work explores the conformational preferences and the structureproperty correlations of poly(butylene 2,5-furandicarboxylate) (PBF), a longer chain analogue of the most well-known biobased polyester from the furan family, poly(ethylene 2,5-furandicarboxylate) (PEF). A thorough computational spectroscopic study–including infrared, Raman and inelastic neutron scattering spectroscopy, combined with discrete and periodic density functional theory calculations–allowed the identification of dominant structural motifs in the amorphous and crystalline regions. Discrete calculations and vibrational spectroscopy of semi-crystalline and amorphous samples strongly support the predominance of gauche, trans, gauche conformations of the butylene glycol fragment in both the crystalline and amorphous domains. In what concerns the furandicarboxylate fragment, amorphous domains are dominated by syn,syn conformations, while in the crystalline domains the anti,anti forms prevail. A possible crystalline structure–built from these conformational preferences and including a network of C-H···O hydrogen bond contacts—was optimized using periodic density functional theory. This proposed crystal structure avoids the unrealistic structural features of the previously proposed X-ray structure, provides an excellent description of the inelastic neutron scattering spectrum of the semi-crystalline form, and allows the correlation between microscopic structure and macroscopic properties of the polymer.pt_PT
dc.language.isoengpt_PT
dc.publisherFrontiers Mediapt_PT
dc.relationinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50011%2F2020/PTpt_PT
dc.relationinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F50011%2F2020/PTpt_PT
dc.relationLA/P/0006/2020pt_PT
dc.relationUID/EMS/00285/2020pt_PT
dc.relationCEECIND/02322/2020pt_PT
dc.relationinfo:eu-repo/grantAgreement/FCT/POR_CENTRO/SFRH%2FBD%2F129040%2F2017/PTpt_PT
dc.relationCA18220pt_PT
dc.rightsopenAccesspt_PT
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectComputational spectroscopypt_PT
dc.subjectInelastic neutron scattering (INS)pt_PT
dc.subjectC-H...O hydrogen bondpt_PT
dc.subjectMolecular interpretationpt_PT
dc.subjectPhysical propertiespt_PT
dc.subject2,5-furan dicarboxylatept_PT
dc.subjectButylene glycolpt_PT
dc.titleFrom PEF to PBF: what difference does the longer alkyl chain make a computational spectroscopy study of poly (butylene 2,5-furandicarboxylate)pt_PT
dc.typearticlept_PT
dc.description.versionpublishedpt_PT
dc.peerreviewedyespt_PT
degois.publication.titleFrontiers in Chemistrypt_PT
degois.publication.volume10pt_PT
dc.identifier.doi10.3389/fchem.2022.1056286pt_PT
dc.identifier.essn2296-2646pt_PT
dc.identifier.articlenumber1056286pt_PT
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