The water mediated ring closing in the formose reaction |
| |
| Authors: | Abraham F. Jalbout Michele Pavanello Ludwik Adamowicz |
| |
| Affiliation: | 1. Institute of Chemistry, National Autonomous University of Mexico, Mexico City, MexicoInstitute of Chemistry, National Autonomous University of Mexico, Mexico City, Mexico;2. Department of Chemistry, The University of Arizona, Tucson, Arizona 85721 |
| |
| 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 H3O+) 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. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
| |
| Keywords: | formose Nazarov ab initio potential energy surface PCM: solvent effects |
|
|
