… model implemented in Gaussian 03. On examining the results obtained from PCM solvation
energy for amines and protonated amines, … components of the solvation free energy, except …

… success of the various solvation models, summarized in table 3. All calculations predict the
solvation energies to be in order 4 > 1 > 2 > 3. It is thus the greater solvation energy of 4 that …

… We note that the calculation models are predicting solvation energies under the infinite
dilution condition, differing from the experimental one. The effect of amine concentration is not …

… on the Bronsted basicity of amines. The effects of strain on the interaction of amines with
Lewis … However, the solvation of both free base and monocation relative to typical aromatic …

… solvation model COSMO with a statistical thermodynamics treatment for realistic solvation
… secondary and tertiary aliphatic amines, we introduced an aliphatic amine correction of (N C …

… Furthermore, for each combination of solvation model and atomic … solvation energies in
acetonitrile, herein we systematically examined a variety of combinations of the solvation model, …

… Basicity versus CO 2 Affinity Effects of amine basicity were tested using nine different amines,
with a simple 1-amine-1-H 2 O model and on both carbamate and bicarbonate formation …

… Hydrophobic solvation in the neutral amines and ammonium ions is assumed to nearly
cancel in its effect on the aqueous proton transfer equilibrium. A simple electrostatic approach is …

… An additional complication may arise from differences in solvation of the protonated versus
unprotonated amine as well as the electron-withdrawing substituents, particularly in bicyclic …

… -continuum solvation model to the solvation free energies of … the accuracy and usefulness of
the model. Our focus is whether … solvation of the proton term (H + ) exists in all amine basicity …