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.
Publication types
-
Research Support, Non-U.S. Gov't
MeSH terms
-
Bridged-Ring Compounds / chemistry*
-
Calorimetry
-
Hydrogen Bonding
-
Hydrophobic and Hydrophilic Interactions
-
Imidazoles / chemistry*
-
Ions / chemistry
-
Magnetic Resonance Spectroscopy
-
Molecular Conformation
-
Molecular Dynamics Simulation
Substances
-
Bridged-Ring Compounds
-
Imidazoles
-
Ions
-
cucurbit(7)uril