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Superhalogens are species having higher electron affinity (EA) or vertical detachment energy (VDE) than those of halogen atoms. CF 4  is a molecule having no positive EA or VDE. In the quest for new organic superhalogens, we substitute SO 3  in the place of F in CF 4  successively and study the resulting CF 4- n(SO 3 )n( n  = 1–4) neutral molecules and their anions using density functional theory and quantum theory of atoms in molecule at the ωB97xD/6-311 + G(d) and B3LYP/6-311 + G(d) levels, respectively. The EA of CF 4- n(SO 3 )nand VDE of their anions, being greater than 5 eV, suggest that all these molecules behave as superhalogens. There is significant structural relaxation in C(SO 3 ) 4  molecule, leading to the remarkably high VDE of corresponding anions. The superhalogen properties have been explained on the basis of the electronic charge delocalisation over SO 3  moieties. We believe that these findings will add a new chapter in the exploration of organic superhalogens.

CF 4- n (SO 3 ) n ( n = 1–4): a new series of organic superhalogens