Fig. 6: Unsuccessful attempt to realize the multicomponent reaction to generate α,α-difluorinated O-heterocycles predicted by AFIR. | Nature Synthesis

Fig. 6: Unsuccessful attempt to realize the multicomponent reaction to generate α,α-difluorinated O-heterocycles predicted by AFIR.

From: In silico reaction screening with difluorocarbene for N-difluoroalkylative dearomatization of pyridines

Fig. 6

a, The energy barriers for the formation of A5A7 obtained in the calculations shown in Figs. 2 and 3. b, Experimental investigations with 3a and 3c, and their energy barriers for the cycloaddition obtained by optimizing the transition-state geometries at the ωB97X-D/Def2-SVP/CPCM(THF) level of theory.

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