Møller-Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids
Author(s)
Namazian, Mansoor
Kalantary-Fotooh, Forogh
Noorbala, Mohammad R.
Bernhardt, Debra
Coote, Michelle L.
Griffith University Author(s)
Year published
2006
Metadata
Show full item recordAbstract
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 M謬er-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 agreement with experimental data for the majority of the acids studied than other recently published results. The mean absolute deviation ...
View more >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 M謬er-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 agreement with experimental data for the majority of the acids studied than other recently published results. The mean absolute deviation of the calculated pKa values is 0.68 in pKa units, for the carboxylic acids considered.
View less >
View more >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 M謬er-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 agreement with experimental data for the majority of the acids studied than other recently published results. The mean absolute deviation of the calculated pKa values is 0.68 in pKa units, for the carboxylic acids considered.
View less >
Journal Title
Journal of Molecular Structure: Theochem
Volume
758
Subject
Physical Chemistry (incl. Structural)
Theoretical and Computational Chemistry