Solvation Free Energies of the Fullerenes C₆₀ and C₇₀ in the Framework of Polarizable Continuum Model

Abstract

In the present study the scaled particle theory (SPT) along with the polarizable continuum model (PCM) were used to describe the thermodynamics of solvation of the fullerenes C60 and C70 in aromatic solvents, hexane, and water. The various contributions to the solute−solvent interaction were calculated within PCM based on effective Hamiltonians. The cavitation energy was calculated within the SPT formalism. The model was able to reproduce the trends in solution behavior of C60 along a series of aromatic solvents. The solvation and solution properties of fullerenes C60 and C70 were compared with the model developed. The estimations of solvation properties were further extended to higher fullerenes.