Abstract
CNDO/2 has provided a correlation giving the carboxylic-acid ionization constants in aqueous solution on the basis of known OCO bond angles in the carboxyl groups. It is shown that the equation can be used to determine which carboxyl groups in a polycarboxylic acid ionize first.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 24, No. 3, pp. 318–324, May–June, 1988.
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Gorbachev, M.Y., Bersuker, I.B. Effects of carbonyl-group geometrical parameters on carboxylic-acid dissociation constants in aqueous solution. Theor Exp Chem 24, 309–314 (1988). https://doi.org/10.1007/BF00534557
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DOI: https://doi.org/10.1007/BF00534557