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

Abstract

DFT and coupled cluster calculations indicate a suggested unimolecular mechanism for the production and trapping of the theoretically interesting free diatomic species C₂ from an iodonium-ylid precursor is less likely than bimolecular 1,1- and 1,2-substitution modes involving no free C₂.