INCLUSION COMPOUNDS BASED ON NICKEL(II) DIMETHYLGLYOXYMATE AND CUCURBIT[8]URIL: A QUANTUM CHEMICAL PREDICTION OF THE STRUCTURE AND THERMODYNAMIC PARAMETERS OF FORMATION
T. N. Grishaeva1, A. N. Maslii1, V. V. Bakovets2, A. M. Kuznetsov1
1Kazan National Research Technological University, Kazan, Russia
2Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: теория функционала плотности, РСМ, функционал PBE, комплекс гость-хозяин, диметилглиоксимат, никель(II), кукурбит[8]урил, супрамолекулярные соединения, density functional theory, РСМ, PBE functional, guest-host complex, dimethylglyoxymate, nickel(II), cucurbit[8]uril, supramolecular compounds
Abstract
Within density functional theory the structure of an inclusion compound based on Ni(II) dimethylglyoxymate and the macrocyclic cucurbit[8]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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