Fig. 7: DFT calculations.
From: Organomediated electrochemical fluorosulfonylation of aryl triflates via selective C–O bond cleavage
a The interaction of HUMO and LUMO orbitals of M-1·‒ with 1b. b Computed Gibbs free energy profile for the formation of phenylsulfonyl radical. HOMO: Highest occupied molecular orbital. LUMO lowest unoccupied molecular orbital, CT charge transfer.
