Theorical Study on Multicomponent Synthesis of Hydantoins Using DFT Method

In this study, the multicomponent synthesis of hydantoins was investigated using density functional theory (DFT) at the B3LYP/6-311G level to elucidate the reaction mechanism in diethyl ether. All reaction pathways were explored, intermediate structures were optimized, and relevant transition states were identified. A detailed computational analysis of the structures of the compounds was performed. Additionally, the relationship between energy and the structural properties of the molecules was assessed. In this study, ethanol was considered as a solvent. Each synthetic route involved the reaction of benzaldehyde, potassium cyanide, ammonium, and ammonium carbonate to yield the proposed product. The computational results indicated that the most favorable mechanism involved a seven-step pathway, with the highest activation energy observed at the fifth step, which was lower than that of the other steps.