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首页> 外文期刊>Crystal growth & design >Highly Unusual Triangular Crystals of Theophylline: The Influence of Solvent on the Growth Rates of Polar Crystal Faces
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Highly Unusual Triangular Crystals of Theophylline: The Influence of Solvent on the Growth Rates of Polar Crystal Faces

机译：茶碱的高度不寻常的三角形晶体：溶剂对极性晶体面的生长速率的影响

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摘要

A noteworthy feature of the compound theophylline is that it forms crystals with a triangular habit, an extremely rare phenomenon for an organic molecule. Here, we investigate the formation of these crystals, comprised of the polymorph Form II (Pna2(1)), and demonstrate that the triangles are obtained from solvents which are highly hydrophobic, or which have a hydrogen bond acceptor group and no hydrogen bond donor group. The formation of the triangular crystal habit is rationalized on the basis of the way such solvents interact with the inequivalent (001) and (00 (1) over bar) polar crystal faces of Form IL Interactions are significantly stronger at one face than the other, inhibiting growth in one direction and limiting crystal growth to a single, triangle-shaped, growth sector. This rationalization also enabled interesting surface features observed by atomic force microscopy to be interpreted. Furthermore, we report a second, previously unreported, type of triangular crystal of theophylline for which the angle at the tip of the triangle is obtuse rather than acute. These crystals are proposed, with the aid of transmission electron microscopy and crystal structure prediction, to be a new polymorphic form of theophylline.
机译：化合物茶碱的一个值得注意的特征是它形成具有三角形习性的晶体，这对于有机分子是极为罕见的现象。在这里，我们研究由多晶型物形式II（Pna2（1））组成的这些晶体的形成，并证明三角形是从高度疏水的溶剂中获得的，或者具有氢键受体基团且没有氢键供体的溶剂组。根据这种溶剂与不等价的（001）和（00（1）（超过bar））相互作用的方式，合理化三角形晶体习性的形成.IL型相互作用的极性晶体面在一侧比另一侧明显更强，抑制一个方向的生长并将晶体的生长限制在单个三角形的生长区域。这种合理化还使得能够解释由原子力显微镜观察到的有趣的表面特征。此外，我们报告了另一种以前未报告的茶碱三角形晶体，其三角形尖端的角度为钝角而不是锐角。借助于透射电子显微镜和晶体结构预测，提出了这些晶体是茶碱的一种新的多晶型形式。

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