Theoretical study of Beckmann rearrangement using cyanuric chloride

Abstract

Beckmann rearrangement of cyclohexanone oxime is widely used for the synthes is of ε-caprolactam. Studies of Beckmann rearrangement using various catalysts so far have also found that cyanuric chloride also acts as a catalyst. In this study, based on the reaction mechanism reported by Deng et al., We investigated whether to proceed with similar reaction mechanism using cyanuric chloride and elucidated the most suitable reaction mechanism using cyanuric chloride.