Alkali endohedrals of C24(BN)12 heterofullerenes: A DFT aqueous phase study

Results achieved by density functional theory have been reported in terms of the energetic, electronic, vibrational frequencies, and thermochemical functions related to alkali metal endohedral derivatives of C₂₄(BN)₁₂ heterofullerenes in gas and aqueous phases. The endohedral heterofullerene cations are regarded as highly polar structures in both gas and aqueous phases. They indicate thermochemically approved solvation in the aqueous phase. The inclusion reactions are exothermic and spontaneous in the aqueous solution except for K⁺ cation. The calculated standard reduction potentials of alkali cation endohedral derivatives suggest them as potent oxidizing agents.