Author/Authors :
Namazian، نويسنده , , Mansoor and Zakery، نويسنده , , Maryam and Noorbala، نويسنده , , Mohammad R. and Coote، نويسنده , , Michelle L.، نويسنده ,
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.
