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DFT and coupled cluster calculations indicate a suggested unimolecular mechanism for the production and trapping of the theoretically interesting free diatomic species C 2  from an iodonium-ylid precursor is less likely than bimolecular 1,1- and 1,2-substitution modes involving no free C 2 .

Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2

Routes involving no free C₂ in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C₂