Absolute pKa Calculations

Figure 10-1. Thermodynamic cycle for the absolute pKa calculation of small molecules. Subscripts gas and aq denote gas- and aqueous-phase, respectively...

Lim C, Bashford D, Karplus M (1991) Absolute pKa calculations with continuum dielectric methods. JPhys Chem 95 5610-5620. 

The principles behind the absolute pKa calculations in [46] are illustrated with the aid of Fig. 8.4. The program was Gaussian 98 [49], and several ab initio levels and solvation methods were explored the favored ones are given here, with values for acetic acid, CH3COOH ... 

This method is limited to reactions that have a particular acid standard available for Reference [20]. For this review, we will focus on absolute pKa calculations and the most accurate method concerning any molecule of interest. 

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