Reversible encapsulation in a covalent capsule

- DFT study on n-C18H38, n-C20H42, dibutylstilbene encapsulated in covalent capsule.
- Calculation of energy path for the extraction of the guests, activation enthalpies.
- Capsule walls are moving and gating is created during the extraction of the guests.
- The shorter guest needs the smallest extraction activation enthalpy.
- H-bonding interactions change during the extraction or insertion of the guests.