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聚（2,5-呋喃二甲酸三亚甲基酯）冷结晶过程中的晶体结构与氢键研究

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

作者信息

Toledano Oscar, Gálvez Oscar, Sanz Mikel, Garcia Arcos Carlos, Rebollar Esther, Nogales Aurora, García-Gutiérrez Mari Cruz, Santoro Gonzalo, Irska Izabela, Paszkiewicz Sandra, Szymczyk Anna, Ezquerra Tiberio A

机构信息

CICECO - Aveiro Institute of Materials, Universidade de Aveiro, Aveiro 3810-193, Portugal.

Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, 28006 Madrid, Spain.

出版信息

Macromolecules. 2024 Feb 26;57(5):2218-2229. doi: 10.1021/acs.macromol.3c02471. eCollection 2024 Mar 12.

DOI:10.1021/acs.macromol.3c02471
PMID:38495385
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10938886/
Abstract

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 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.

摘要

在此，我们展示了通过实时傅里叶变换红外光谱（FTIR）和掠入射广角X射线散射（GIWAXS）所揭示的聚（2,5-呋喃二甲酸丙二醇酯）（PTF）的原位等温结晶的详细描述。通过FTIR实验，可以实时监测氢键随结晶时间的演变，而通过GIWAXS，可以跟踪晶体的形成。密度泛函理论（DFT）计算已用于模拟不同理论结构的FTIR光谱，从而实现精确的谱带归属。此外，基于DFT计算，可以理解氢键对随结晶时间演变的影响。而且，通过DFT计算以及与FTIR和GIWAXS实验的比较，提出了聚（2,5-呋喃二甲酸丙二醇酯）的晶体结构。我们的结果表明，氢键存在于晶相和非晶相中，其重排可被视为聚（2,5-呋喃二甲酸亚烷基酯）结晶的重要驱动力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/63d9/10938886/cc2b9a5b0743/ma3c02471_0011.jpg
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本文引用的文献

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Front Chem. 2022 Dec 6;10:1056286. doi: 10.3389/fchem.2022.1056286. eCollection 2022.
2
Crystallization of polylactides examined by vibrational circular dichroism of intra- and inter-chain chiral interactions.通过链内和链间手性相互作用的振动圆二色性研究聚乳酸的结晶。
Soft Matter. 2022 Apr 6;18(14):2722-2725. doi: 10.1039/d2sm00060a.
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Fully Biobased Superpolymers of 2,5-Furandicarboxylic Acid with Different Functional Properties: From Rigid to Flexible, High Performant Packaging Materials.
具有不同功能特性的2,5-呋喃二甲酸全生物基超级聚合物：从刚性到柔性的高性能包装材料
ACS Sustain Chem Eng. 2020 Jun 29;8(25):9558-9568. doi: 10.1021/acssuschemeng.0c02840. Epub 2020 Jun 1.
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Self-assembly of block copolymers under non-isothermal annealing conditions as revealed by grazing-incidence small-angle X-ray scattering.
J Synchrotron Radiat. 2020 Sep 1;27(Pt 5):1278-1288. doi: 10.1107/S1600577520009820. Epub 2020 Aug 19.
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Structural Investigation of Poly(ethylene furanoate) Polymorphs.聚（呋喃二甲酸乙二酯）多晶型物的结构研究
Polymers (Basel). 2018 Mar 9;10(3):296. doi: 10.3390/polym10030296.
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