A Theoretical Study on the Stereoisomerism in the Complex of Cucurbit[8]uril with 2, 6-Bis(4, 5-dihydro-1H-imidazol-2-yl)naphthalene

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

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Abstract

Semiempirical PM3 and density function theory B3LYP/3-21g* calculations in vacuum and in water indicated that the "syn" orientation was preferred in the 1:2 complex of cucurbit[8]uril with protonated 2, 6-bis(4, 5-dihydro-1H-imidazol-2-yl)naphthalene. The π-π stacking interaction between the two substrate molecules was proposed as the physical origin of such a behavior.

Original languageEnglish (US)
Pages (from-to)783-786
Number of pages4
JournalChinese Chemical Letters
Volume12
Issue number9
StatePublished - Sep 1 2001

Keywords

  • B3LYP
  • Cucurbiturils
  • Inclusion complexation
  • PM3
  • π-π stacking

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