… to calculate the pKa values of alkylamines (primary, secondary and tertiary) used in the removal
of carbon dioxide. A DFT-B3LYP level of theory … theoretical methods to calculate the pKa …

… follow a similar pattern to that found for the MP2 calculations, even though density functional
theory is putatively less sensitive to basis set size than molecular orbital methods [50], [51]. …

… Furthermore, amine basicities measured in … amines are pyramidal and ammonium ions
are more or less tetrahedral, it is doubtful if effects such as this are important in amine basicities. …

… In this paper, equations of the format shown in Eqn. (2) are developed and used to predict …
In the solution phase, amine basicity variation arises mainly from Lewis basicity and dipolarity/…

… using density functional theory calculations of proton … to that employed for calculating the
intrinsic basicity of the gas-phase … amine groups to accept a proton as a measure of the basicity …

… high-level quantum-mechanical calculations of gas-phase basicities, complemented by …
theoretical investigation of the basicity of serotonin.49 Based on high-level DFT calculations…

… In this work we have focused on the calculation of ΔE el , which is the term explaining the …
and electronic energies were calculated at the B3LYP/6-311+G(d,p) level of theory. At a similar …

… ; in amine bases, they oppose each other. By comparing H+, HF, and Li+ affinities of amines
and … We havenot done explicit calculations on P and S bases, but it is likely that the charge …

… in phosphazenes, amidines, amines, anilines and pyridines, … calculations of intrinsic proton
affinities and basicities is straightforward and inexpensive by using density functional theory …

… of the latter two were calculated from the pKa values of the N-methyl … It can be noted that
amines with branched or hindering … the solvation theory at the expense of the B-strain theory. …