| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379769 | Chemical Physics Letters | 2015 | 6 Pages |
Abstract
- 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Demeter Tzeli, Ioannis D. Petsalakis, Giannoula Theodorakopoulos, Julius Jr.,