Structural Features of the Inclusion Compound Based on the trans-[Co(en)2Cl2]+ Complex and Cucurbit[8]Uril: A DFT Study
作者： T. N. Grishaeva , A. N. Masliy , A. M. Kuznetsov
DOI: 10.1134/S0022476619120035
关键词:
摘要: Structural features of the inclusion compound based on cobalt(III) trans-[Co(en)2Cl2]+ complex and cucurbit[8]uril macrocycle are studied within density functional theory. It is shown that water molecules fix inside cavities to form various structures. The main structural characteristics trans-[Co(en)2Cl2]+·nH2O@CB[8] supramolecules obtained from quantum chemical calculations compared with available XRD data. Thermodynamic parameters concerning formation this estimated.
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