Relative pKb calcula tions of aniline derivatives in aqueous solution

Theoretical determ ination of p Ka / pKb of compounds in aqueous or non-aqueous solution have received a considerable attention in the recent years. In the previous wor ks, we calc ulated absolu te pKa and pKb values for benzoic acids and a nilines, respectively [۱- ۲]. At the p resent work, calculations of the relative pKb values were performed on aniline derivative s. All calculations were carried out with the Ga ussian۹۸ program package. Gas-ph ase free en ergies were calculated at the B۳LY P/۶-۳۱G(d,p) level of theory. Fre e energies o f solvation were comp uted using t he popular solvation mo del, polarized continuum model (PCM), at the same level of theory. Al so, the results obtained were compared with the experimental pKb data.

کلیدواژه ها:

Comp utational methods ، Relative pKb ، Anilines ، PC M.