Namazian, Mansoor; Kalantary-Fotooh, Forogh; Noorbala, Mohammad; Searles, Debra; Coote, Michelle
This work presents calculated values of the pKa for a series of carboxylic acids spanning a wide range of acidities, using quantum mechanical treatment of solute electronic structure in conjunction with a dielectric continuum model for solvation. The calculations are carried out using 3rd order Møller-Plesset perturbation theory. Solute-solvent interactions have been taken into account by employing the polarizable continuum model (PCM). The calculated pKa values are in significantly better...[Show more]
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