X-ray crystallographic analyses of a series of trifluoroethoxy-substituted subphthalocyanines disclosed that a molecule of toluene is clasped at the center of the molecular concave cavity. Twelve trifluoroethoxy substituents, which flexibly surround the toluene molecule to hold it on the 14 π-electron-conjugated surface of the subphthalocyanines, can also catch a molecule of benzene. In contrast, a nonsubstituted subphthalocyanine does not show the same phenomena, and two subphthalocyanine units are required to maintain a small aromatic compound in their concave cavity. DFT calculations of the complexes were conducted to better understand the arene clathrates. Trifluoroethoxy-substituted subphthalocyanines can be used to prepare arene clathrates as a result of their concave space. This is a unique approach to obtaining X-ray crystal structures of small noncrystalline aromatic compounds.

中文翻译：

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三氟乙氧基涂层的亚酞菁在其π凹腔中吸引着小芳烃。

一系列三氟乙氧基取代的亚酞菁的X射线晶体学分析表明，甲苯分子紧扣在分子凹腔的中心。十二个三氟乙氧基取代基可以灵活地包围甲苯分子，以将其固定在亚酞菁的14π电子共轭表面上，也可以捕获苯分子。相反，未取代的亚酞菁没有显示相同的现象，并且需要两个亚酞菁单元以在其凹腔中保持小的芳族化合物。进行了配合物的DFT计算，以更好地了解芳烃包合物。三氟乙氧基取代的亚酞菁由于其凹入空间而可用于制备芳烃包合物。