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Møller-Plesset perturbation theory calculations of the pK a values for a range of carboxylic acids

Namazian, Mansoor; Kalantary-Fotooh, Forogh; Noorbala, Mohammad; Searles, Debra; Coote, Michelle

Description

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]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
URI: http://hdl.handle.net/1885/80091
Source: Journal of Molecular Structure: Theochem
DOI: 10.1016/j.theochem.2005.10.024

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