Mechanism of the fast exchange between bound and free guests in cucurbit[7]uril–guest systems†
Abstract
The fast exchange is found to be due to the mismatch between the hydrophobic interaction inside the CB[7] cavity and the ion–dipole/hydrogen-bonding interactions in the port region of the CB[7]. This mismatch also induces the multi-step separation process between guest and CB[7] molecules, as elucidated by molecular dynamics simulation.