The water mediated ring closing in the formose reaction

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.