Toledano Sanz, ÓscarGálvez González, ÓscarSanz Monasterio, MikelGarcía Arcos, CarlosRebollar, EstherNogales, AuroraGarcía Gutiérrez, Mari CruzSantoro, GonzaloIrska, IzabelaPaszkiewicz, SandraSzymczyk, AnnaEzquerra, Tiberio A.2025-01-032025-01-032024-02-25O. 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.3c024710024-9297; eISSN: 1520-5835https://doi.org/10.1021/acs.macromol.3c02471https://hdl.handle.net/20.500.14468/25105La 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.3c02471Here, 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.eninfo:eu-repo/semantics/openAccess23 Química::2307 Química físicaartículo