Quantum-chemical study of structurization of water in the cavity of cucurbit[6]uryl |
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| Authors: | A. N. Maslii T. N. Grishaeva An. M. Kuznetsov V. V. Bakovets |
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| Affiliation: | (1) Kazan State Technological University, Kazan, Russia;(2) Siberian Division, A. V. Nikolaev Institute of Inorganic Chemistry, Novosibirsk, Russia |
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| Abstract: | Structurization of water in the cavity of cucurbit[6]uryl was studied using the highly effective PRIRODA quantum-chemical program package, the PBE functional, and the TZ atomic basis. The structural and energy characteristics of the formation of small water clusters in the cavitand void were calculated. The maximum possible number of molecules in the void was found to be six. |
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| Keywords: | cucurbit[6]uryl cavitand PBE density functional method water clusters the structure of water |
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