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

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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.

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Funding

This work was supported by the Ministry of Education and Science of the Russian Federation (State Contract No. 4.5382.2017/8.9).

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Authors and Affiliations

  1. Kazan National Research Technological University, Kazan, Russia

    T. N. Grishaeva, A. N. Masliy & A. M. Kuznetsov

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  1. T. N. Grishaeva
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  2. A. N. Masliy
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  3. A. M. Kuznetsov
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Correspondence to T. N. Grishaeva.

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Conflict of Interests

The authors declare that they have no conflict of interests.

Russian Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 12, pp. 1959-1967.

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Grishaeva, T.N., Masliy, A.N. & Kuznetsov, A.M. Structural Features of the Inclusion Compound Based on the trans-[Co(en)2Cl2]+ Complex and Cucurbit[8]Uril: A DFT Study. J Struct Chem 60, 1877–1884 (2019). https://doi.org/10.1134/S0022476619120035

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  • DOI: https://doi.org/10.1134/S0022476619120035

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