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

Abstract

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.