… and solvation Gibbs energies of the neutral and protonated forms of amine molecules shows
… methylene fragment to the solvation Gibbs energy of the neutral amine monomer and cation…

… /polarizable and hydrogen-bond basic there is no simple model to explain the changes in …
and amine nitrogen [55]. For the three primary amides the principle of additivity is a poor …

… CO 2 reacts in basic solutions. (11) Intuitively, one expects … the basicity of the amine, ie.,
with the pK a value of the amines. … an implicit solvation model to obtain the solvation energy of …

… in the target basicities, for most solvents they are linearly correlated. Amines and anilines …
was included to guard against the effects of specific solvation of the aromatic nitro groups of the …

… However, the role of solvation in decreasing the basicity of large-ring amines is difficult to
specify, so we first focus on conformational restrictions. We choose the specific case of a …

… The barrier for proton transfer correlates with amine basicity for alkylammonium carbamate
(ΔG ‡ … of solvation of the proton at 298 K is −264.3 kcal/mol. (95,96) After obtaining solvation …

… Thus, the solvatochromism reflects changes in the solvation of the ground and excited …
The solvent basicity parameters for alcohols and for primary and secondary amines are …

… Total carbamate formation reaction free energy (kcal/mol) and corresponding ln Kc for a
data set of amines studied in this work using different solvation models. Ln Kc for different …

… , such as nitriles, ketones, tertiary amides and amines, etc., the conditions for the adduct …
We consider that such measures of bulk solvation are useful as an empirical model to be …

… and SMD solvation models and the proper selection of the reference base that belongs to …
only one tertiary amine group in conjugation with the N-alkylimino basicity center. However, …