The review considers main up-to-date approaches to the calculation of ionization constants of organic compounds in solutions. Methods based on quantum-chemical calculations, continuum solvent models, cluster models, and quantitative structure-property relationships are discussed. The results of calculations of pK a values by different methods, obtained in the past decade, are compared.
REVIEW
ACID IONIZATION CONSTANTS AND THEIR SIGNIFICANCEA quantitative parameter of acid-base properties of an HA molecule is the equilibrium constant for proton transfer (K a ) from acid HA to solvent molecule M with formation of lyonium ion and acid anion [1-3] (if an acid is an onium ion, neutral base is formed).
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