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

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

Research output: Contribution to journalArticlepeer-review

67 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)163-168
Number of pages6
JournalChemical Physics Letters
Volume451
Issue number1-3
DOIs
Publication statusPublished - 17 Jan 2008
Externally publishedYes

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