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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Structure and piezochromism of pyrene-1-carbaldehyde at high pressure
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Structure and piezochromism of pyrene-1-carbaldehyde at high pressure

机译：高压下芘-1-咔醛的结构和压力色调

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摘要

The crystal structure of pyrene-1-carbaldehyde (PA), a model polyaromatic hydrocarbon, highly luminescent in the solid state and crystallizing in the triclinic system, has been re-determined at several pressures ranging from atmospheric up to 3 GPa using a diamond anvil cell. A 'multi-crystal' approach was used in crystal structure determination, significantly improving completeness of X-ray diffraction data attainable for such a low-symmetry system. The crystal structure consists of infinite π-stacks of PA molecules with discernible dimers, which resemble aggregates formed by pyrene derivatives in solution as well as in the solid state. A series of measurements showed that the average inter-planar distance between individual molecules within π-stacks decreases with pressure in the investigated range. This results in piezochromic properties of PA: a significant sample color change as well as a red-shift of fluorescence with pressure, as studied with UV-vis spectroscopy. Periodic DFT calculations allowed us to relate the variations in the crystal structure with pressure to the changes in the electronic structure of this material.
机译：芘-1-碳甲醛（PA）的晶体结构，型多芳族烃，固态高度发光并在三级系统中结晶，在几个压力范围内使用金刚石铁砧来重新确定从大气中最多3GPa的压力细胞。在晶体结构测定中使用“多晶”方法，显着提高了这种低对称系统可获得的X射线衍射数据的完整性。晶体结构由具有可辨别二聚体的无限π-堆叠的PA分子组成，其与溶液中的芘衍生物和固态相似的聚集体。一系列测量表明，π堆叠内各个分子之间的平均平均间距离随着研究范围的压力而降低。这导致PA的压力色调性质：用UV-Vis光谱研究的研究具有显着的样品颜色变化以及具有压力的荧光的红色偏移。定期DFT计算允许我们将晶体结构的变化与压力相关，以压力变为该材料的电子结构的变化。

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