Citation: Ting Wei MU, Lei LIU, Ke Chun ZHANG, Qing Xiang GUO. 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[J]. Chinese Chemical Letters, ;2001, 12(9): 783-786. shu

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

Department of Chemistry, University of Science and Technology of China, Hefei 230026

Received Date: 23 February 2001

Fund Project: This study was supported by the NNSFC. We also thank Prof. K. Kim for providing us the data for crystalline structure of CB [8].

Semiempirical PM3 and density function theory B3LYP/3-2 1 g^* 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-lH-imidazol-2-yl)naphthalene. The π-π stacking interaction between the two substrate molecules was proposed as the physical origin of such a behavior.
- Cucurbiturils,
- inclusion complexation,
- PM3,
- B3LYP,
- π-π stacking
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