A theoretical study on cucurbit[7]uril and its inclusion complexation

Ke Chun Zhang, Ting Wei Mu, Lei Liu, Qing Xiang Guo

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


PM3 and B3LYP/3-21g* calculations were performed on cucurbit[7]uril and its complex with protonated 2,6-bis(4,5-dihydro-1H-imidazol-2-yl)naphthalene. The results agreed well with the experimental observations. It indicated that in addition to van der Waals interaction and hydrophobic effect, hydrogen bonding is also an important driving force for the molecular recognition of cucurbiturils.

Original languageEnglish (US)
Pages (from-to)558-561
Number of pages4
JournalChinese Journal of Chemistry
Issue number6
StatePublished - 2001


  • B3LYP
  • Cucurbiturils
  • Driving force
  • Inclusion complexation
  • PM3

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