Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations

Mansoor Namazian; Maryam Zakery; Mohammad R. Noorbala; Michelle L. Coote

doi:10.1016/j.cplett.2007.11.088

Accurate calculation of the pK_a of trifluoroacetic acid using high-level ab initio calculations

Mansoor Namazian^*, Maryam Zakery, Mohammad R. Noorbala, Michelle L. Coote

^*Corresponding author for this work

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

82 Citations (Scopus)

Abstract

The pK_a value of trifluoroacetic acid has been successfully calculated using high-level ab initio methods such as G3 and CBS-QB3. Solvation energies have been calculated using CPCM continuum model of solvation at the HF and B3-LYP levels of theory with various basis sets. Excellent agreement with experiment (to within 0.4 pK_a units) was obtained using CPCM solvation energies at the B3-LYP/6-31+G(d) level (or larger) in conjunction with CBS-QB3 or G3 gas-phase energies of trifluoroacetic acid and its anion.

Original language	English
Pages (from-to)	163-168
Number of pages	6
Journal	Chemical Physics Letters
Volume	451
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2007.11.088
Publication status	Published - 17 Jan 2008

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10.1016/j.cplett.2007.11.088

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title = "Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations",

abstract = "The pKa value of trifluoroacetic acid has been successfully calculated using high-level ab initio methods such as G3 and CBS-QB3. Solvation energies have been calculated using CPCM continuum model of solvation at the HF and B3-LYP levels of theory with various basis sets. Excellent agreement with experiment (to within 0.4 pKa units) was obtained using CPCM solvation energies at the B3-LYP/6-31+G(d) level (or larger) in conjunction with CBS-QB3 or G3 gas-phase energies of trifluoroacetic acid and its anion.",

author = "Mansoor Namazian and Maryam Zakery and Noorbala, \{Mohammad R.\} and Coote, \{Michelle L.\}",

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T1 - Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations

AU - Namazian, Mansoor

AU - Zakery, Maryam

AU - Noorbala, Mohammad R.

AU - Coote, Michelle L.

PY - 2008/1/17

Y1 - 2008/1/17

N2 - The pKa value of trifluoroacetic acid has been successfully calculated using high-level ab initio methods such as G3 and CBS-QB3. Solvation energies have been calculated using CPCM continuum model of solvation at the HF and B3-LYP levels of theory with various basis sets. Excellent agreement with experiment (to within 0.4 pKa units) was obtained using CPCM solvation energies at the B3-LYP/6-31+G(d) level (or larger) in conjunction with CBS-QB3 or G3 gas-phase energies of trifluoroacetic acid and its anion.

AB - The pKa value of trifluoroacetic acid has been successfully calculated using high-level ab initio methods such as G3 and CBS-QB3. Solvation energies have been calculated using CPCM continuum model of solvation at the HF and B3-LYP levels of theory with various basis sets. Excellent agreement with experiment (to within 0.4 pKa units) was obtained using CPCM solvation energies at the B3-LYP/6-31+G(d) level (or larger) in conjunction with CBS-QB3 or G3 gas-phase energies of trifluoroacetic acid and its anion.

UR - https://www.scopus.com/pages/publications/37449017389

U2 - 10.1016/j.cplett.2007.11.088

DO - 10.1016/j.cplett.2007.11.088

M3 - Article

SN - 0009-2614

VL - 451

SP - 163

EP - 168

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Accurate calculation of the pK_a of trifluoroacetic acid using high-level ab initio calculations

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