Publicación:
Theoretical approach to the crystal structure of poly (butylene 2, 5-furandicarboxylate) as revealed by density functional theory

Vista sencilla de ítem
dc.contributor.authorToledano Sanz, Óscar
dc.contributor.authorGálvez González, Óscar
dc.contributor.authorRebollar, Esther
dc.contributor.authorNogales, Aurora
dc.contributor.authorEzquerra, Tiberio A.
dc.contributor.funderMinisterio de Ciencia, Innovación y Universidades de España
dc.contributor.funderAgencia Estatal de Investigación. España.
dc.date.accessioned2025-12-16T12:24:13Z
dc.date.available2025-12-16T12:24:13Z
dc.date.issued2025-03-26
dc.descriptionThe registered version of this article, first published in Journal of Chemical Physics, is available online at the publisher's website: American Institute of Physics, https://doi.org/10.1063/5.0253473
dc.descriptionLa versión registrada de este artículo, publicado por primera vez en Journal of Chemical Physics, está disponible en línea en el sitio web del editor: American Institute of Physics, https://doi.org/10.1063/5.0253473
dc.description.abstractIn this work, we present a new model of the crystalline structure of the poly(butylene 2,5-furandicarboxylate) (PBF). This new structure has been derived using an ab initio density functional theory methodology and focusing on the agreement between the experimental and theoretical x-ray diffraction patterns. An extensive study has been performed to analyze the possible conformations that the polymeric strand can adopt in its crystalline form, leading to 60 initial crystalline structures. Due to thermal motion, which cannot be easily tackled with the ab initio methodology, and small inaccuracies, which are intrinsic to this calculation method, the theoretical unit cell dimensions can slightly differ from those obtained in the crystallization experiments. Thus, a structural refinement method has been employed to overcome these discrepancies and procure a crystalline structure whose x-ray diffraction pattern is consistent with the experimental one. For the proposed crystalline structure of PBF, both the powder diffraction pattern and the fiber diffraction diagram show a remarkable agreement with those available in the literature.en
dc.description.provenanceMade available in DSpace on 2025-12-16T12:24:13Z (GMT). No. of bitstreams: 2 Toledano_Sanz_Theoretical approach to the cry_OSCAR TOLEDANO SANZ 1.pdf: 11688650 bytes, checksum: 6ffc63658f3b0643424f2f8a88ac5a13 (MD5) Theoretical approach to the crystal structure.pdf: 11688650 bytes, checksum: 6ffc63658f3b0643424f2f8a88ac5a13 (MD5) Previous issue date: 2025-03-26en
dc.description.sponsorshipWe acknowledge the computational resources and assistance provided by the Centro de Computación de Alto Rendimiento CCAR-UNED and Drago HPC facilities from CSIC. O.T. acknowledges the financial support provided by the Ministerio de Universidades through the European Union-NextGenerationUE funds through a Margarita Salas fellowship. We also acknowledge the financial support provided by the following Grant Nos.: PID2022-138635NB-I00/AEI/10.13039/501100011033, TED2021-129845B–I00, and TED2021-131914B–I00, funded by MCIN/AEI/10.13039/501100011033 and by “ERDF A way of making Europe.
dc.description.versionversión publicada
dc.identifier.citationToledano, Ó., Gálvez, Ó., Rebollar, E., Nogales, A., & Ezquerra, T. A. (2025). Theoretical approach to the crystal structure of poly(butylene 2,5-furandicarboxylate) as revealed by density functional theory. Journal of Chemical Physics, 162(12). https://doi.org/10.1063/5.0253473
dc.identifier.doihttps://doi.org/10.1063/5.0253473
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/20.500.14468/31165
dc.journal.issue12
dc.journal.titleJournal of Chemical Physics
dc.journal.volume162
dc.language.isoen
dc.publisherAmerican Institute of Physics
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 2021-2023/PID2022-138635NB-I00
dc.relation.projectidinfo:eu-repo/grantAgreement/AEI//TED2021-129845B–I00
dc.relation.projectidinfo:eu-repo/grantAgreement/AEI//TED2021-131914B–I00
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/deed.es
dc.subject22 Física
dc.subject.keywordsDensity functional theoryen
dc.subject.keywordsCrystalline solidsen
dc.subject.keywordsFiber-diffractionen
dc.subject.keywordsPolycrystalline materialen
dc.subject.keywordsCrystal structureen
dc.subject.keywordsPowder diffractionen
dc.subject.keywordsX-ray diffractionen
dc.subject.keywordsQuantum chemical dynamicsen
dc.subject.keywordsBiopolymersen
dc.titleTheoretical approach to the crystal structure of poly (butylene 2, 5-furandicarboxylate) as revealed by density functional theoryen
dc.typeartículoes
dc.typejournal articleen
dspace.entity.typePublication
relation.isAuthorOfPublication72b031b9-d091-4c35-b48f-b97c34b9d539
relation.isAuthorOfPublication8c553812-bd9e-4899-87cc-ad40e9bd8338
relation.isAuthorOfPublication.latestForDiscovery72b031b9-d091-4c35-b48f-b97c34b9d539
Archivos
Bloque original
Mostrando 1 - 2 de 2
Miniatura
Nombre:
Toledano_Sanz_Theoretical approach to the cry_OSCAR TOLEDANO SANZ 1.pdf
Tamaño:
11.15 MB
Formato:
Adobe Portable Document Format
Descargar
Miniatura
Nombre:
Theoretical approach to the crystal structure.pdf
Tamaño:
11.15 MB
Formato:
Adobe Portable Document Format
Descargar
Bloque de licencias
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
license.txt
Tamaño:
3.62 KB
Formato:
Item-specific license agreed to upon submission
Descripción:
Descargar
Colecciones
Artículos y papers