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Accurate calculation of the p K a of trifluoroacetic acid using high-level ab initio calculations

Namazian, Mansoor; Zakery, Maryam; Noorbala, Mohammad; Coote, Michelle

Description

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...[Show more]

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
URI: http://hdl.handle.net/1885/51309
Source: Chemical Physics Letters
DOI: 10.1016/j.cplett.2007.11.088

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