Determination of all pK a Values of Some di- and Tri-Carboxylic Unsaturated and Epoxy Acids and Their Polylinear Correlation with the Carboxylic Group Atomic Charges

Abstract

For a series of seven unsaturated and seven epoxy di- and tricarboxylic acids, pK^a_a values were determined potentiometrically in aqueous media at 25 °C and an ionic strength of 0.1 M (NaCl). The thermodynamic pK^a_a values were correlated with the atomic charges of carboxylic group calculated by the MNDO-PM3 semiempirical MO method.

Keywords

dicarboxylic epoxy acid tricarboxylic epoxy acid polylinear correlation

References

Stewart

J.J.P.

, J. Comp. Aid. Molec. Design., 1990, 4, 1.

Stewart

J.J.P.

, J. Comput. Chem., 1989, 10, 109.

Stewart

J.J.P.

, J. Comput. Chem., 1989, 10, 221.

Klamt

, and Schuurmann

, J. Chem. Soc. Perkin Trans. 2. 1993, 799.

Cramer

C.J.

, and Truhlan

D.G.

, Chem. Rev., 1999, 90, 2161.

Rossotti

, The Study of Ionic Equilibria, Longman, London, New York, 1978, p. 19.