Structural features of the inclusion compound based on the cobalt(III) trans-[Co(en)2Cl2]+ complex and the cucurbit[8]uril macrocycle are studied within the density functional theory. It is shown that water molecules fix the complex inside the macrocycle cavities to form various structures. The main structural characteristics of trans-[Co(en)2Cl2]+·nH2O@CB[8] supramolecules obtained from quantum chemical calculations are compared with available XRD data. Thermodynamic parameters concerning the formation of this inclusion compound are estimated.

中文翻译：

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基于反式 [Co(en)2Cl2]+ 配合物和葫芦 [8]Uril 的包合物的结构特征：DFT 研究

在密度泛函理论中研究了基于钴 (III) 反式-[Co(en)2Cl2]+ 配合物和葫芦 [8]uril 大环的包合物的结构特征。结果表明，水分子将复合物固定在大环腔内，形成各种结构。将通过量子化学计算得到的反式-[Co(en)2Cl2]+·nH2O@CB[8]超分子的主要结构特征与可用的XRD数据进行比较。估计与该包合物形成有关的热力学参数。