DFT study of cucurbit[n]uril, n=5-10

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The molecular and electronic structures of six cucurbit[n]uril macrocycles, CB[n], with n=5-10, have been investigated with the aid of density functional theory. The calculations indicate that the macrocycles do possess Dnh symmetry. Furthermore, the computed HOMO-LUMO energy gap (∼6.6 eV), vertical ionization potential (∼7.6 eV), and negative vertical electron affinity indicate that these macrocycles are characterized by an exceptional thermodynamic stability.

Original languageEnglish
Pages (from-to)151-152
Number of pages2
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
Publication statusPublished - 2006 Jun 15


  • Cucurbituril
  • DFT
  • Quantum chemistry


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