Journal
JOURNAL OF STRUCTURAL CHEMISTRY
Volume 50, Issue 3, Pages 391-396Publisher
PLEIADES PUBLISHING INC
DOI: 10.1007/s10947-009-0059-2
Keywords
cucurbit[6]uryl; cavitand; PBE density functional method; water clusters; the structure of water
Funding
- Russian Foundation for Basic Research [08-03-00861-a).]
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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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