The rich structural phase behaviour of 2,2,2-trifluoroethanol

文献情報

出版日 2023-11-01

DOI 10.1039/D3CE00737E

インパクトファクター 3.545

著者

S. A. Barnett, N. P. Funnell, D. R. Allan

原文を見る

要旨

In the fairly modest temperature and pressure regime of 0–2 GPa and 200–295 K, 2,2,2-trifluoroethanol (TFE) exhibits a remarkable degree of polymorphism, with the observation of four ordered phases (forms 1–4) and a cubic plastic phase (form 5). The ordered phases are characterised by hydrogen-bonded chains, with the crystal structures of the three high-pressure forms (forms 2, 3 and 4) based on the same hydrogen-bonded catemeric motif. The structures and relationships between these phases were determined using a combination of high-pressure single-crystal X-ray diffraction, at ambient temperature, and a series of high-pressure neutron powder-diffraction experiments to ∼6 GPa at 295 K, 245 K and 200 K. As well as allowing the determination of the relative compressibilities of the phases, the neutron powder-diffraction studies also provided a preliminary mapping of the surprisingly rich phase diagram of TFE.

掲載誌

CrystEngComm

CiteScore: 5.5

自己引用率: 7.7%

年間論文数: 643

CrystEngComm is the forum for the design and understanding of crystalline materials. We welcome studies on the investigation of molecular behaviour within crystals, control of nucleation and crystal growth, engineering of crystal structures, and construction of crystalline materials with tuneable properties and functions. We publish hypothesis-driven research into… how crystal design affects thermodynamics, phase transitional behaviours, polymorphism, morphology control, solid state reactivity (crystal-crystal solution-crystal, and gas-crystal reactions), optoelectronics, ferroelectric materials, non-linear optics, molecular and bulk magnetism, conductivity and quantum computing, catalysis, absorption and desorption, and mechanical properties. Using Techniques and methods including… Single crystal and powder X-ray, electron, and neutron diffraction, solid-state spectroscopy, spectrometry, and microscopy, modelling and data mining, and empirical, semi-empirical and ab-initio theoretical evaluations. On crystalline and solid-state materials. We particularly welcome work on MOFs, coordination polymers, nanocrystals, host-guest and multi-component molecular materials. We also accept work on peptides and liquid crystals. All papers should involve the use or development of a design or optimisation strategy. Routine structural reports or crystal morphology descriptions, even when combined with an analysis of properties or potential applications, are generally considered to be outside the scope of the journal and are unlikely to be accepted.