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• W4220809075 endingPage "781" @default.
• W4220809075 startingPage "767" @default.
• W4220809075 abstract "Abstract A series of possible precursors for generating C 2 with the general formula Me 3 E–C 2 –I(Ph)FBF 3 [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–C 2 –I + backbone. The inspection of the electronic structure of the Me 3 E–C 2 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 Me 3 C and C 2 fragments in the doublet state for species 1 (E = C). For species 2 (Si) and 3 (Ge), the analysis reveals σ -dative Me 3 E–C 2 bonds (E = Si, Ge; Me 3 E←C 2 ) resulting from the interaction of singly charged (Me 3 E) + and (C 2 –IPh(BF 4 )) − fragments in their singlet states. The C 2 –I bond is diagnosed as an electron sharing σ -bond in all three species, 1 , 2 and 3 ." @default.
• W4220809075 created "2022-04-03" @default.
• W4220809075 creator A5033413160 @default.
• W4220809075 creator A5051008569 @default.
• W4220809075 creator A5061697577 @default.
• W4220809075 creator A5091912059 @default.
• W4220809075 date "2022-03-14" @default.
• W4220809075 modified "2023-10-14" @default.
• W4220809075 title "Bonding analysis of the C₂ precursor Me₃E–C₂–I(Ph)FBF₃ (E = C, Si, Ge)" @default.
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