Bonding analysis of the C2 precursor Me3E–C2–I(Ph)FBF3 (E = C, Si, Ge)

Abstract

Abstract A series of possible precursors for generating C2 with 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–C2 bond by energy decomposition analysis coupled with the natural orbital for chemical valence (EDA-NOCV) method suggests a combination of electron sharing C–C σ-bond and v weak π-dative bond between Me3C and C2 fragments in the doublet state for species 1 (E = C). For species 2 (Si) and 3 (Ge), the analysis reveals σ-dative Me3E–C2 bonds (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 sharing σ-bond in all three species, 1, 2 and 3.