Abstract
Extraction experiments show that 2-benzylphenol is an efficient and selective extradant for cesium. The structures of cesium and potassium 2-benzylphenolate were determined. Both structures also contain 2-benzylphenol, which ligates the cation, through its phenolic oxygen atom and the benzyl ring. The phenolate oxygen atom does not directly contact the cation in either structure, but is a hydrogen-bond acceptor to the 2-benzylphenol ligands, forming a supramolecular assembly. For comparison to the bound ligands, the structure of 2-benzylphenol was also determined. Molecular mechanics and ab initio molecular orbital theory are used to rationalize several aspects of Cs/Na selectivity.
| Original language | English |
|---|---|
| Pages (from-to) | 187-203 |
| Number of pages | 17 |
| Journal | Structural Chemistry |
| Volume | 10 |
| Issue number | 3 |
| DOIs | |
| State | Published - 1999 |
Funding
This research was sponsored in part by the Division of Chemical Sciences, Office of Science, U.S. Department of Energy, under contract number DE-AC05-96OR22464, with Oak Ridge National Laboratory, managed by Lock-heed Martin Energy Research Corp and in part by the Environmental Management Science Program under the direction of the U.S. Department of Energy's Office of Basic Sciences, Office of Energy Research and the Office of Science and Technology, Office of Environmental Management under contract number DE-AC06-76RLO 1830 with Pacific Northwest National Laboratory, managed by Battelle Memorial Institute. Computer resources were provided by the Scientific Computing Staff, Office of Energy Research, at the National Energy Research Supercomputer Center (NERSC), Berkeley, California. This research was supported in part by an appointment to the Oak Ridge National Laboratory Postdoctoral Research Associates Program administered jointly by the Oak Ridge Institute for Science and Education and Oak Ridge National Laboratory.
Keywords
- 2-benzylphenol
- Cesium
- Extraction
- Molecular mechanics
- Pi-cation interaction