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• W2892197187 abstract "Abstract 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 C 24 ( 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." @default.
• W2892197187 created "2018-09-27" @default.
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• W2892197187 date "2018-07-01" @default.
• W2892197187 modified "2023-09-25" @default.
• W2892197187 title "Alkali endohedrals of C₂₄ (BN)₁₂ heterofullerenes: A DFT aqueous phase study" @default.
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• W2892197187 doi "https://doi.org/10.1002/hc.21435" @default.
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