Computational analysis of the Au-catalyzed isomerization of alkynyl epoxides to furans

The isomerization of epoxides to furans, accompanied by gold(III), was elucidated theoretically. The structural properties of the transition states (TSs) and intermediates were studied with B3LYP or M06-2X hybrid density functionals in various solvents. The electronic features of the substituents bonded to the alkyne part were significant in forming the furan rings. Details of the furan formations were explored, and the reactant's natural population analysis was conducted. Additionally, this computational work proposed an alternative mechanism for synthesizing oxetene rings.