… the solvent effect on the basicity of amines. The molecular … ab initio calculations [ 171 will
be carried out for simple amines … calculations for predicting more precise pK, values for the …

… of theory and computation is still an … theory for this purpose. Later, we also proposed utilizing
quantities from the information-theoretic approach in the density functional reactivity theory …

… and statistical thermodynamical calculations combined with … employed for predicting the
basicity of amines, compounds which … account we calculated VBI alone for 20 aliphatic amines in …

… a first-principle theoretical method that can reliably predict the basicity of diverse organic …
Herein we calculated the basicity of a number of aromatic amines and phosphines containing …

… The results of the CBS-Q and G3 calculations available in this work were for the amines
except the N-phenyl derivatives. Evaluation of the local electron-donating ability of the nitrogen …

… In studying the basicities of proton sponge compounds, we introduce here … amines, NH 3
, NH 2 CH 3 , NH(CH 3 ) 2 , and N(CH 3 ) 3 . The proton affinity of these amines was calculated …

… Table 1 presents some values of proton affinities calculated for simple amines. While the
electronic energy components of PAs vary from ca. 211 to 235 kcal/mol, the corrections to …

… For each amine base, we calculated the sum of the group electronegativities of its substituents
(hydrogen included) (Xxi). The same procedure was followed for the group softness (CSi). …

… found to produce very satisfactory relations and also give good agreement between calculated
and observed basicities here. However, at the moment, there is no theoretical justification …

… basicity is estimated in a set of phosphines and amines through their proton affinity. Acidity
and basicity … –NH 3 , phosphine–BH 3 /BF 3 and amine–BH 3 /BF 3 adducts, respectively. The …