Three new polymorphs of 1,8-diacetylpyrene: a material with packing-dependent luminescence properties and a testbed for crystal structure prediction
Three new polymorphs of 1,8-diacetylpyrene: a material with packing-dependent luminescence properties and a testbed for crystal structure prediction
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DOI：
10.1039/d0tc05522k
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发表时间：
2021-03
影响因子：
6.4
通讯作者：
D. Tchoń;D. Bowskill;I. Sugden;P. Piotrowski;A. Makal
中科院分区：
文献类型：
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作者：
D. Tchoń;D. Bowskill;I. Sugden;P. Piotrowski;A. Makal
1，8-二乙酰基芘(2‘’AP)是一种具有聚集诱导发射增强作用的芳香族化合物，其晶体结构主要由色散相互作用稳定。据称，它只有一种稳定的晶体形式，这是由它的化学成分唯一定义的。在这里，我们证明了另外三种具有不同光学性质的多晶型的存在，其中两种多晶型是在高压(约0.5 Gpa)下获得的。我们给出了四种晶型的单晶X射线衍射法测定的结构，并将DFT电子结构计算与拉曼光谱和UV-Vis荧光实验相关联，以阐明分子排列对其光学性质的影响。我们还报道了晶体结构预测(CSP)研究，表明这种多态是可以预见的。我们认为，更广泛地应用CSP结合电子结构方法来识别潜在的新功能材料，即使对于已知的中等尺寸的有机化合物也是如此。
1,8-Diacetylpyrene (2′′AP) is an aromatic compound exhibiting aggregation-induced emission enhancement, with crystal structure predominantly stabilized by dispersive interactions. It was claimed to have a single stable crystal form uniquely defined by its chemistry. Here we demonstrate the existence of three more polymorphs with distinct optical properties, two of them obtained at high pressure (at circa 0.5 GPa). For all four polymorphs we present structures determined by single-crystal X-ray diffraction, and correlate DFT electronic structure calculations with Raman spectroscopy and UV-vis fluorescence experiments to elucidate impact of molecular arrangements on their optical properties. We also report Crystal Structure Prediction (CSP) study which indicates that such polymorphism could have been anticipated. We postulate that more widespread application of CSP in combination with electronic structure methods should be used to identify potential new functional materials even for already known moderate-size organic compounds.