Møller-Plesset perturbation theory calculations of the pK a values for a range of carboxylic acids
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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|Source:||Journal of Molecular Structure: Theochem|
|01_Namazian_Møller-Plesset_perturbation_2006.pdf||117.49 kB||Adobe PDF||Request a copy|
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