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The stereoselectivity of the formation of hybrid amino acid derivatives of fullerene (AADF) C60 was studied. The energies of the model addition reactions C60 + n C2H6 ⇆ Men-C60-Men(1) and C60 + n EtNC4H7Me ⇆ Etn-C60-(NC4H7Me)n (2) (n = 1–3) were calculated by the DFT method B3LYP/6-31G*. The most stable products of reaction (1) are hexamethylated fullerene derivatives in which five Me groups...
The Gibbs free energies of solvation (ΔGs) and the electronic structures of endohedral metallofullerenes M+@C60 (M+= Li+, K+) were calculated within the framework of the density functional theory and the polarizable continuum model. In water environment, the equilibrium position of K+ is at the center of the fullerene cavity whereas that of Li+ is shifted by 0.14 nm toward the fullerene cage. The...
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