Structural Features of the Inclusion Compound Based on the trans-[Co(en)2Cl2]+ Complex and Cucurbit[8]Uril: A DFT Study

被引：0
|
作者：
T. N. Grishaeva
A. N. Masliy
A. M. Kuznetsov
机构：
[1] Kazan National Research Technological University,
来源：
Journal of Structural Chemistry | 2019年 / 60卷
关键词：
density functional theory; PBE functional; inclusion compound; supramolecular compound; cucurbit[8]uril; cobalt(III);
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摘要：
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.
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页码：1877 / 1884
页数：7
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