Ab initio and DFT studies on ionization of octopamine and 6-aminopenicillanic acid in aqueous solution
F Kiani, M Abbaszadeh, M Pousti, F Koohyar - 2015 - nopr.niscpr.res.in
F Kiani, M Abbaszadeh, M Pousti, F Koohyar
2015•nopr.niscpr.res.inThe existing quantum chemical methods to accurately predict pK a and to determine the
trade-off between accuracy and computational cost have been evaluated by ab initio and
density functional theory with the B3LYP functional and 6-31+ G (d) basis sets and
polarizable continuum solvation model. The calculated free energies for determination of pK
a values, and intermolecular hydrogen bonds in aqueous solutions of octopamine and 6-
aminopenicillanic acid have been computed. This study shows that there is reasonable …
trade-off between accuracy and computational cost have been evaluated by ab initio and
density functional theory with the B3LYP functional and 6-31+ G (d) basis sets and
polarizable continuum solvation model. The calculated free energies for determination of pK
a values, and intermolecular hydrogen bonds in aqueous solutions of octopamine and 6-
aminopenicillanic acid have been computed. This study shows that there is reasonable …
The existing quantum chemical methods to accurately predict pKa and to determine the trade-off between accuracy and computational cost have been evaluated by ab initio and density functional theory with the B3LYP functional and 6-31+G(d) basis sets and polarizable continuum solvation model. The calculated free energies for determination of pKa values, and intermolecular hydrogen bonds in aqueous solutions of octopamine and 6-aminopenicillanic acid have been computed. This study shows that there is reasonable agreement between the theoretically calculated pKa values and the experimentally determined pKa values for the acid-base reactions obtained by potentiometric and spectrophotometric methods reported in the literature.
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