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Medientyp: E-Artikel Titel: The water mediated ring closing in the formose reaction Beteiligte: Jalbout, Abraham F.; Pavanello, Michele; Adamowicz, Ludwik Erschienen: Wiley, 2007 Erschienen in: International Journal of Quantum Chemistry, 107 (2007) 10, Seite 2024-2031 Sprache: Englisch DOI: 10.1002/qua.21318 ISSN: 0020-7608; 1097-461X Schlagwörter: Physical and Theoretical Chemistry ; Condensed Matter Physics ; Atomic and Molecular Physics, and Optics Entstehung: Anmerkungen: Beschreibung: AbstractIn 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