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 cucurbituril 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 language||English (US)|
|Number of pages||4|
|Journal||Chinese Chemical Letters|
|State||Published - Sep 1 2001|
- Inclusion complexation
- π-π stacking