PM3 and B3LYP/3-21g* calculations were performed on cucurbituril 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.
- Driving force
- Inclusion complexation