Abstract
ABSTRACT The Bucherer–Bergs multicomponent synthesis of hydantoins has been meticulously examined using density functional theory (DFT) at the B3LYP/6-311G level to scrutinise the reaction mechanism in diethyl ether as a solvent. This study explores all plausible pathways, optimises the structures of intermediates, and identifies corresponding transition states. Furthermore, a comprehensive computational analysis of molecular structures and their energy-structural correlations has been conducted.
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