Trichloroisocyanuric acid synthesis process was studied by using DFT method. The obtained results demonstrate that the keto-enol isomerization of the cyanuric acid is a base-catalyzed reaction. It is possible that in the presence of NaOH the process of moving hydrogen in the cyanuric acid molecule and the reaction of neutralizing cyanuric acid can execute consecutively. And in this case NaOH plays the role as a donor of hydroxyl group catalyzing the movement of hydrogen and as neutralizing agent in an exothermal process. Regarding the trichloroisocyanuric acid synthesis process, the reaction is probable to implement between cyanuric acid and hypochlorous acid, formed due to the interaction of chlorine gas with water. This reaction requires an activation energy equal to kcal/mol. After forming N-Cl bond the chlorinated cyanuric acid becomes more stable.
