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

Here, 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...

Descripción completa

Detalles Bibliográficos
Autores: Toledano Sanz, Óscar, Gálvez González, Óscar, Sanz Monasterio, Mikel, García Arcos, Carlos, Rebollar González, Esther, Nogales, Aurora, García Gutiérrez, Mari Cruz, Santoro, Gonzalo, Irska, Izabela, Paszkiewicz, Sandra, Szymczyk, Anna, Ezquerra Sanz, Tiberio A.
Tipo de recurso: artículo
Fecha de publicación:2024
País:España
Institución:Universidad Nacional de Educación a Distancia
Repositorio:e-spacio. Repositorio Institucional de la UNED
Idioma:inglés
OAI Identifier:oai:e-spacio.uned.es:20.500.14468/25105
Acceso en línea:https://hdl.handle.net/20.500.14468/25105
Access Level:acceso abierto
Palabra clave:23 Química::2307 Química física
id ES_7e496fc5f0a29fa0882a48bd6b5969a8
oai_identifier_str oai:e-spacio.uned.es:20.500.14468/25105
network_acronym_str ES
network_name_str España
repository_id_str
spelling Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)Toledano Sanz, ÓscarGálvez González, ÓscarSanz Monasterio, MikelGarcía Arcos, CarlosRebollar González, EstherNogales, AuroraGarcía Gutiérrez, Mari CruzSantoro, GonzaloIrska, IzabelaPaszkiewicz, SandraSzymczyk, AnnaEzquerra Sanz, Tiberio A.23 Química::2307 Química físicaHere, 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.American Chemical SocietyMinisterio de Ciencia, Innovación y Universidades de EspañaAgencia Estatal de Investigación. Españahttps://orcid.org/0000-0002-2494-3551https://orcid.org/0000-0002-3604-1512https://orcid.org/0000-0003-4751-2209https://orcid.org/0000-0002-5521-1847https://orcid.org/0000-0002-9670-6395https://orcid.org/0000-0001-9966-519Xe-Spacio UNED20252025-01-0320242024-02-2520242024-02-25journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14468/25105reponame:e-spacio. Repositorio Institucional de la UNEDinstname:Universidad Nacional de Educación a DistanciaInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/deed.esoai:e-spacio.uned.es:20.500.14468/251052026-06-06T12:38:31Z
dc.title.none.fl_str_mv Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)
title Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)
spellingShingle Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)
Toledano Sanz, Óscar
23 Química::2307 Química física
title_short Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)
title_full Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)
title_fullStr Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)
title_full_unstemmed Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)
title_sort Study of the Crystal Structure and Hydrogen Bonding during Cold Crystallization of Poly(trimethylene 2,5-furandicarboxylate)
dc.creator.none.fl_str_mv Toledano Sanz, Óscar
Gálvez González, Óscar
Sanz Monasterio, Mikel
García Arcos, Carlos
Rebollar González, Esther
Nogales, Aurora
García Gutiérrez, Mari Cruz
Santoro, Gonzalo
Irska, Izabela
Paszkiewicz, Sandra
Szymczyk, Anna
Ezquerra Sanz, Tiberio A.
author Toledano Sanz, Óscar
author_facet Toledano Sanz, Óscar
Gálvez González, Óscar
Sanz Monasterio, Mikel
García Arcos, Carlos
Rebollar González, Esther
Nogales, Aurora
García Gutiérrez, Mari Cruz
Santoro, Gonzalo
Irska, Izabela
Paszkiewicz, Sandra
Szymczyk, Anna
Ezquerra Sanz, Tiberio A.
author_role author
author2 Gálvez González, Óscar
Sanz Monasterio, Mikel
García Arcos, Carlos
Rebollar González, Esther
Nogales, Aurora
García Gutiérrez, Mari Cruz
Santoro, Gonzalo
Irska, Izabela
Paszkiewicz, Sandra
Szymczyk, Anna
Ezquerra Sanz, Tiberio A.
author2_role author
author
author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia, Innovación y Universidades de España
Agencia Estatal de Investigación. España
https://orcid.org/0000-0002-2494-3551
https://orcid.org/0000-0002-3604-1512
https://orcid.org/0000-0003-4751-2209
https://orcid.org/0000-0002-5521-1847
https://orcid.org/0000-0002-9670-6395
https://orcid.org/0000-0001-9966-519X
e-Spacio UNED
dc.subject.none.fl_str_mv 23 Química::2307 Química física
topic 23 Química::2307 Química física
description Here, 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.
publishDate 2024
dc.date.none.fl_str_mv 2024
2024-02-25
2024
2024-02-25
2025
2025-01-03
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14468/25105
url https://hdl.handle.net/20.500.14468/25105
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/deed.es
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
http://creativecommons.org/licenses/by/4.0/deed.es
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:e-spacio. Repositorio Institucional de la UNED
instname:Universidad Nacional de Educación a Distancia
instname_str Universidad Nacional de Educación a Distancia
reponame_str e-spacio. Repositorio Institucional de la UNED
collection e-spacio. Repositorio Institucional de la UNED
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869411725129809920
score 15,812429

Similares en LA Referencia