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Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)

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dc.contributor.authorToledano Sanz, Óscar
dc.contributor.authorGálvez González, Óscar
dc.contributor.authorSanz Monasterio, Mikel
dc.contributor.authorGarcía Arcos, Carlos
dc.contributor.authorRebollar, Esther
dc.contributor.authorNogales, Aurora
dc.contributor.authorGarcía Gutiérrez, Mari Cruz
dc.contributor.authorSantoro, Gonzalo
dc.contributor.authorIrska, Izabela
dc.contributor.authorPaszkiewicz, Sandra
dc.contributor.authorSzymczyk, Anna
dc.contributor.authorEzquerra, Tiberio
dc.contributor.funderMinisterio de Ciencia, Innovación y Universidades de España
dc.contributor.funderAgencia Estatal de Investigación. España
dc.contributor.orcidhttps://orcid.org/0000-0002-2494-3551
dc.contributor.orcidhttps://orcid.org/0000-0002-3604-1512
dc.contributor.orcidhttps://orcid.org/0000-0003-4751-2209
dc.contributor.orcidhttps://orcid.org/0000-0002-5521-1847
dc.contributor.orcidhttps://orcid.org/0000-0002-9670-6395
dc.contributor.orcidhttps://orcid.org/0000-0001-9966-519X
dc.date.accessioned2025-01-03T13:17:20Z
dc.date.available2025-01-03T13:17:20Z
dc.date.issued2024-02-25
dc.descriptionLa versión registrada de este artículo, publicado por primera vez en Macromolecules 2024, 57, 5, 2218–2229, está disponible en línea en el sitio web del editor: https://doi.org/10.1021/acs.macromol.3c02471 The copyrighted version of this article, first published in Macromolecules 2024, 57, 5, 2218–2229, is available online at the publisher's website: https://doi.org/10.1021/acs.macromol.3c02471
dc.description.abstractHere, we present a detailed description of the in situ isothermal crystallization of poly(trimethylene 2,5-furandicarboxylate)(PTF) as revealed by real-time Fourier transform infrared spectroscopy (FTIR) and grazing incidence wide-angle X-ray scattering (GIWAXS). From FTIR experiments, the evolution of hydrogen bonding with crystallization time can be monitored in real time, while from GIWAXS, crystal formation can be followed. Density functional theory (DFT) calculations have been used to simulate FTIR spectra for different theoretical structures, enabling a precise band assignment. In addition, based on DFT ab initio calculations, the influence of hydrogen bonding on the evolution with crystallization time can be understood. Moreover, from DFT calculations and comparison with both FTIR and GIWAXS experiments, a crystalline structure of poly(trimethylene 2,5-furandicarboxylate) is proposed. Our results demonstrate that hydrogen bonding is present in both the crystalline and the amorphous phases and its rearrangement can be considered as a significant driving force for crystallization of poly(alkylene 2,5-furanoate)s.en
dc.description.provenanceMade available in DSpace on 2025-01-03T13:17:20Z (GMT). No. of bitstreams: 1 Toledano-et-al-2024-study-of-the-crystal-stru_OSCAR GALVEZ.pdf: 6231381 bytes, checksum: d4179f4192b41051853665f8c036e20e (MD5) Previous issue date: 2024-02-25en
dc.description.sponsorshipThis work was supported by grants PID2019-107514GB-I00/ AEI/10.13039/501100011033, PID2019-106125GB-I00/AEI/ 10.13039/501100011033, and TED2021-131914B−I00 and TED2021-129845B−I00 funded by MCIN/AEI/10.13039/ 501100011033 and by “ERDF A way of making Europe”. G.S. acknowledges grant RYC2020-029810-I funded by MCIN/ AEI/10.13039/501100011033 and by “ESF Investing in your future”. O.T. acknowledges support from the Spanish Ministry of Universities with European Union funds�Next Generation EU through a Margarita Salas fellowship. S.P. would like to thank them for financial support from the National Science Centre within project SONATA no. 2018/31/D/ST8/00792. The authors acknowledge J.P. Sánchez for technical support and E. Solano and M. Malfois for support in the experiments performed in NCD-SWEET beamline at ALBA synchrotron (Cerdanyola del Valles,̀ Barcelona, Spain) with the collaboration of ALBA staff.
dc.description.versionversión publicada
dc.identifier.citationO. Toledano, O. Gálvez, M. Sanz, C. G. Arcos, E. Rebollar, A. Nogales, M.C. García-Gutiérrez, G. Santoro, I. Irska, S. Paszkiewicz, A. Szymczyk and T. A. Ezquerra; Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate); Macromolecules 2024, 57, 5, 2218–2229; https://doi.org/10.1021/acs.macromol.3c02471
dc.identifier.doihttps://doi.org/10.1021/acs.macromol.3c02471
dc.identifier.issn0024-9297; eISSN: 1520-5835
dc.identifier.urihttps://hdl.handle.net/20.500.14468/25105
dc.journal.issue5
dc.journal.titleMacromolecules
dc.journal.volume57
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.relation.centerFacultad de Ciencias
dc.relation.departmentFísica Interdisciplinar
dc.relation.projectidinfo:eu-repo/grantAgreement/ AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107514GB-I00
dc.relation.projectidinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106125GB-I00
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/deed.es
dc.subject23 Química::2307 Química física
dc.titleStudy of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)en
dc.typejournal articleen
dspace.entity.typePublication
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relation.isAuthorOfPublication.latestForDiscovery72b031b9-d091-4c35-b48f-b97c34b9d539
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