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.
- Ab initio
- Pcm: Solvent effects
- Potential energy surface
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry