Journal
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
Volume 55, Issue 10, Pages 1594-1599Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0036023610100165
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- Russian Foundation for Basic Research [08-03-00861-a]
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The quantum-chemical study of the formation mechanism of cucurbit[n]urils CB[n] has been performed by the PBE density functional theory method. According to the thermodynamic characteristics of separate stages of CB[n] formation, the oligomer-bound water molecules formed in the course of synthesis are responsible for the predominant formation of CB[6] as compared with other CB[n] nanocavitands.
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