We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Characteristics of Intermolecular Interactions between Encapsulated Molecules and the Lantern-Like Carcerand Superphanes.
- Authors
Jabłoński, Mirosław
- Abstract
The main topic of the article is to provide the characteristics of individual intermolecular interactions present between three lantern-like superphanes and the H 2 O, NH 3 , HF, HCN, and MeOH molecules trapped inside them. Despite the large cavity, the freedom of the trapped molecules is significantly limited by the presence of numerous interaction sites on the side chains of the superphane molecule. It is shown that the molecule trapped inside the superphane is stabilized mainly by only one or, less often, two strong hydrogen bonds involving the imino nitrogen atom, but QTAIM calculations also suggest the presence of many other intermolecular interactions, mainly hydrogen bonds involving imino or central hydrogen atoms from the side chains of the superphane molecule. Moreover, it is also shown that the structural simplification of the side chains does not significantly affect both the size of the superphane molecule and the obtained encapsulation energies, which is important in modeling this type of carceplexes. Noticeably, the parent superphane considered here was previously synthesized by the group of Qing He, so the results obtained will help in understanding this type and similar systems.
- Subjects
MOLECULAR size; MOLECULES; HYDROGEN atom; HYDROGEN bonding; ATOMS in molecules theory; HYDROGEN bonding interactions; INTERMOLECULAR interactions
- Publication
Molecules, 2024, Vol 29, Issue 3, p601
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules29030601