Fig. 5: Mechanistic Investigation.
From: Pyridinium ylides as photocatalytic atom transfer reagents
A Control experiments supporting triplet–triplet energy transfer as the reaction initiation mechanism. B Experimental evidence for the formation of a carbocation intermediate. C The proposed reaction mechanism based on experimental and computational insights. D DFT-computed energy profile at (u)B3LYP-D3/def2qzvpp//6-311 + G** level of theory with self-consistent reaction field approach for solvation with ε = 9.08 for dichloromethane was used. Values are in kcal mol-1. ISC intersystem crossing, TS transition state. E Molecular orbital analysis.
