Abstract
In this work, we investigate the ring closing mechanisms leading to the formation of formose by high-level ab initio theoretical calculations. We suggest that a water-mediated ring closing mechanism (through the use of H 3O+) is energetically the most favorable pathway for this process. Solvent effects have also been computed and the results further confirm our assertion of the catalytic effect of water in the ring-closing mechanism of the formose reaction.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 2024-2031 |
| Number of pages | 8 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 107 |
| Issue number | 10 |
| DOIs | |
| State | Published - Aug 15 2007 |
Keywords
- Ab initio
- Formose
- Nazarov
- Pcm: Solvent effects
- Potential energy surface
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry