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Inclusion compound based on Bis(ethylenediamine)copper(II) complex and cucurbit[8]uril: Quantum chemical prediction for structure and formation thermodynamic parameters

  • Theoretical Inorganic Chemistry
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Abstract

A structure of inclusion compound based on Cu(II) bis(ethylenediamine) complex and macrocyclic cavitand cucurbit[8]uril was studied by density functional theory, and thermodynamic parameters of its formation were assessed. The results of quantum chemical calculations were compared with available experimental data.

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Authors and Affiliations

  1. Kazan National Research Technological University, ul. Karla Marksa 68, Kazan, Tatarstan, 420015, Russia

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

  2. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent’eva 3, Novosibirsk, 630090, Russia

    V. V. Bakovets

Authors
  1. T. N. Grishaeva
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  2. A. N. Masliy
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  3. V. V. Bakovets
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  4. A. M. Kuznetsov
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Corresponding author

Correspondence to T. N. Grishaeva.

Additional information

Original Russian Text © T.N. Grishaeva, A.N. Masliy, V.V. Bakovets, A.M. Kuznetsov, 2015, published in Zhurnal Neorganicheskoi Khimii, 2015, Vol. 60, No. 10, pp. 1364–1370.

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Grishaeva, T.N., Masliy, A.N., Bakovets, V.V. et al. Inclusion compound based on Bis(ethylenediamine)copper(II) complex and cucurbit[8]uril: Quantum chemical prediction for structure and formation thermodynamic parameters. Russ. J. Inorg. Chem. 60, 1247–1252 (2015). https://doi.org/10.1134/S0036023615100071

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  • DOI: https://doi.org/10.1134/S0036023615100071

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