Thermodynamic Functions For The Formation Of Isomeric Cf3 Adducts Of C-70 And C-84

N. A. Romanova,P. A. Khavrel,L. N. Sidorov

FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES（2017）

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摘要

Gas-phase formation enthalpies and Gibbs energies of formation (Delta H-f(m)degrees; Delta(f)G(m)degrees) of trifluoromethylderivatives of fullerenes C-70 and C-84 are calculated at the DFT (density functional theory) level of theory. The approach employs homodesmic (HD) transtrifluoromethylation reactions and experimental thermochemical data on C-60, C-70, C-84 and S-6-C-60(CF3)(12).

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关键词

trifluoromethylfullerenes, homodesmic reaction, density functional theory, heats of formation, Gibbs energy, entropy

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