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).