Solvent effect on the relative Gibbs free energy for the A- + CO2 reactions
The solvent effect was computed with the IEFPCM model for the solvents water, tetrahydrofuran and toluene. These solvents are the same as those investigated in the previous work by Sucarrat and Varandas.21 The results are given in Table 3. The solvent effect (ρ) was quantified in terms of the difference between the Gibbs free energy in the gas phase (ΔGgp) and in the solvent (ΔGsolv), namely
ρ = ΔGsolv - ΔGgp Eq. 9
Table 3. Solvent effect and Gibbs free energy (in kcal mol-1) for the reactions in toluene (ρto-gp), tetrahydrofuran (ρthf-gp) and water (ρw-gp).