The Benzene/Water/Hexafluorobenzene Complex: A Computational Study
✍ Scribed by Raimondi, Mario; Calderoni, Gabriele; Famulari, Antonino; Raimondi, Laura; Cozzi, Franco
- Book ID
- 119938758
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 54 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The benzene • • • hexafluorobenzene stacking interaction was evaluated at several levels of theory. At the MP2/6-31G\*\* level, it is estimated that the interaction is stabilizing by approximately 3.7 kcal mol Ϫ 1 . Lower levels of theory perform poorly on this system. This is a fairly strong non-co
To investigate sulfur-aromatic interactions, intermolecular interaction energies between dimethyl sulfide and benzene were computed using ab initio molecular orbital calculations. Inclusion of electron correlation at the MP2 level predicted significantly more stable complexes compared to Hartree-Foc