Computational study of anion solvation in nitrobenzene

The solvation of anions in nitrobenzene was investigated by the polarizable continuum model (PCM). The PCM was parameterized from structural information obtained by molecular dynamics simulations (MD) of anionic solutions in nitrobenzene. The parameterization was performed against experimental free energies of solvation for 22 anions containing H, C, N, O, F, S, Cl, Br, Se, and I atoms. The calculated Gibbs free energies of solvation present a mean absolute deviation from the experimental data of 2.4 kcal/mol. Hartree–Fock and DFT computations produce equivalent results.