Abstract
Water monomer and dimer encapsulations into D2(22)-C84 fullerene are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G∗∗ level, and it is found that the monomer and dimer storage in C84 yields an energy gain of 10.7 and 17.4 kcal mol-1, respectively. Encapsulation equilibrium constants are computed by using partition functions based on the M06-2X/6-31G∗∗ and M06-2X/6-31++G∗∗ molecular data. Under high-temperature/high-pressure conditions, similar to that for the encapsulation of rare gases in fullerenes, the computed (H2O)2@C84-to-H2O@C84 ratio is close to 1:2.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1109-1111 |
| Number of pages | 3 |
| Journal | ChemPhysChem |
| Volume | 17 |
| Issue number | 8 |
| DOIs | |
| State | Published - Apr 18 2016 |
Keywords
- cluster compounds
- computational chemistry
- fullerenes
- hydrogen bonds
- water chemistry
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
Fingerprint
Dive into the research topics of 'Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water'. Together they form a unique fingerprint.Cite this
- APA
- Standard
- Harvard
- Vancouver
- Author
- BIBTEX
- RIS