Inclusion compounds based on nickel(II) dimethylglyoxymate and cucurbit[8]uril: A quantum chemical prediction of the structure and thermodynamic parameters of formation |
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| Authors: | T N Grishaeva A N Maslii V V Bakovets A M Kuznetsov |
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| Institution: | 1.Kazan National Research Technological University,Kazan,Russia;2.Nikolaev Institute of Inorganic Chemistry, Siberian Branch,Russian Academy of Sciences,Novosibirsk,Russia |
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| Abstract: | Within density functional theory the structure of an inclusion compound based on Ni(II) dimethylglyoxymate and the macrocyclic cucurbit8]uril nanocavitand is investigated and the thermodynamic parameters of its formation are estimated. Based on the results obtained a prediction is made about the principal possibility of the synthesis of this inclusion compound. |
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