AbstractA series of possible precursors for generating C2with the general formula Me3E–C2–I(Ph)FBF3[E = C (1), Si (2), and Ge (3)] has been theoretically investigated using quantum chemical calculations. The equilibrium geometries of all species show a linear E–C2–I+backbone. The inspection of the electronic structure of the Me3E–C2bond by energy decomposition analysis coupled with the natural orbital for chemical valence (EDA-NOCV) method suggests a combination of electron sharing C–Cσ-bond and v weakπ-dative bond between Me3C and C2fragments in the doublet state for species1(E = C). For species2(Si) and3(Ge), the analysis revealsσ-dative Me3E–C2bonds (E = Si, Ge; Me3E←C2) resulting from the interaction of singly charged (Me3E)+and (C2–IPh(BF4))−fragments in their singlet states. The C2–I bond is diagnosed as an electron sharingσ-bond in all three species,1,2and3.