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

Mansoor Namazian; Forogh Kalantary-Fotooh; Mohammad R. Noorbala; Debra J. Searles; Michelle L. Coote

doi:10.1016/j.theochem.2005.10.024

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

Mansoor Namazian^*, Forogh Kalantary-Fotooh, Mohammad R. Noorbala, Debra J. Searles, Michelle L. Coote

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

39 Citations (Scopus)

Abstract

This work presents calculated values of the pK_a 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 pK_a 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 pK_a values is 0.68 in pK_a units, for the carboxylic acids considered.

Original language	English
Pages (from-to)	275-278
Number of pages	4
Journal	Journal of Molecular Structure: THEOCHEM
Volume	758
Issue number	2-3
DOIs	https://doi.org/10.1016/j.theochem.2005.10.024
Publication status	Published - 31 Jan 2006

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10.1016/j.theochem.2005.10.024

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title = "M{\o}ller-Plesset perturbation theory calculations of the pK a values for a range of carboxylic acids",

abstract = "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{\o}ller-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.",

keywords = "Acidity, Carboxylic acids, MP3, PCM, Perturbation theory, pK",

author = "Mansoor Namazian and Forogh Kalantary-Fotooh and Noorbala, {Mohammad R.} and Searles, {Debra J.} and Coote, {Michelle L.}",

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T1 - Møller-Plesset perturbation theory calculations of the pK a values for a range of carboxylic acids

AU - Namazian, Mansoor

AU - Kalantary-Fotooh, Forogh

AU - Noorbala, Mohammad R.

AU - Searles, Debra J.

AU - Coote, Michelle L.

PY - 2006/1/31

Y1 - 2006/1/31

N2 - 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 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.

AB - 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 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.

KW - Acidity

KW - Carboxylic acids

KW - MP3

KW - PCM

KW - Perturbation theory

KW - pK

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DO - 10.1016/j.theochem.2005.10.024

M3 - Article

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

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ER -

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

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