Theorical Study on Multicomponent Synthesis of Hydantoins Using DFT Method

Abstract: 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. result: Following up on the research on MCR design and theoretical exploration [46-54], here are the theoretical results for the Bucherer-Bergs multicomponent synthesis of hydantoins. Eight possible mechanistic pathways for the intended reaction were first suggested in this study, and each was carefully investigated to determine which pathway was the most likely to succeed. Using the Gaussian 09 program, ab initio calculations were used to examine the mechanisms of the Bucherer-Bergs reaction involving benzaldehyde (R₁), potassium cyanide (R₂), ammonium (R₃) and ammonium carbonate (R4). The molecular structures of the synthesis of 5-phenyl imidazolidine-2,4-dione (P) in diethyl ether as a solvent were optimized by using DFT at the B3LYP level. Ultimately, an attempt was made to use this computational technique to clarify the ideal reaction mechanism and its steps