… 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 …

… 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 …

… addition to the cavity and solvation models. The escaped charge … + , and K b as basicity of
the base, B, it is clear that K a ⋅K b … to estimate acidity constants of 9 amines shown in Table 1 …

… 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 …

… 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, …

… This implies that the positive charge present in the conjugate base will be less delocalized,
favoring solvation. As can be seen, the charge transfer from the alkyl group in the conjugate …

… 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 …

… amines (anilines) – bases where the basicity center is conjugated with an aromatic ring in the
neutral form – as well as the aromatic heterocycles are amongst the least basic… on solvation…