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

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Date

2008

Authors

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

Journal Title

Journal ISSN

Volume Title

Publisher

Elsevier

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.

Description

Keywords

Keywords: Calculations; Continuum mechanics; Negative ions; Solvation; Gas-phase; Initio calculations; Trifluoroacetic acid; Organic acids

Citation

URI

http://hdl.handle.net/1885/51309

Collections

ANU Research Publications

Source

Chemical Physics Letters

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1016/j.cplett.2007.11.088

Restricted until

2037-12-31

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