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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >The effect of pressure on the crystal structure of bianthrone
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The effect of pressure on the crystal structure of bianthrone

机译：压力对联蒽酮晶体结构的影响

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摘要

Bianthrone [10(10-oxoanthracen-9-ylidene)anthracen-9-one] consists of two tricyclic anthraceneone units connected by a carbon-carbon double bond. Crystals of the form obtained under ambient conditions are yellow and contain folded centrosymmetric conformers in which the central ring of the anthraceneone unit is non-planar. When hydrostatic pressure is applied the crystals assume a red colouration which gradually deepens as pressures increases. The colour change is limited in extent to the surface of the crystals, the bulk remaining yellow. Comparison of high-pressure, single-crystal UV-vis spectra and powder diffraction data demonstrate that the colour change is associated with the formation of a polymorph containing a conformer in which the tricyclic fragments are planar and the molecule is twisted about the central C - C bond. Single-crystal diffraction data collected as a function of pressure up to 6.5 GPa reveal the effect of compression on the yellow form, which consists of layers of molecules which stack along the [010] direction. The structure remains in a compressed form of the ambient-pressure phase when subjected to hydrostatic pressure up to 6.5 GPa, and the most prominent effect of pressure is to push the layers closer together. PIXEL calculations show that considerable strain builds up in the crystal as pressure is increased with a number of intermolecular contacts being pushed into destabilizing regions of their potentials.
机译：蒽酮[10（10-氧代蒽-9-亚烷基）蒽-9-一]由两个通过碳-碳双键连接的三环蒽酮单元组成。在环境条件下获得的形式的晶体是黄色的，并且包含折叠的中心对称构象异构体，其中蒽酮单元的中心环是非平面的。当施加静水压力时，晶体呈现红色，随着压力的增加逐渐变深。颜色变化在一定程度上限于晶体表面，大部分保持黄色。高压单晶紫外-可见光谱和粉末衍射数据的比较表明，颜色变化与包含构象体的多晶型物的形成有关，其中三环片段是平面的，分子围绕中心C-扭曲。 C键。收集到的单晶衍射数据是压力高达6.5 GPa的函数，揭示了压缩对黄色形式的影响，该黄色形式由沿[010]方向堆叠的分子层组成。当承受高达6.5 GPa的静水压力时，该结构保持为压缩态的环境压力相，压力的最显着作用是将各层推近。 PIXEL计算表明，随着许多分子间接触被推入其电位的不稳定区域，随着压力的增加，晶体中会形成相当大的应变。

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