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Modern methods for estimation of ionization constants of organic compounds in solution

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Abstract

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.

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Authors and Affiliations

  1. St. Petersburg State Institute of Technology, Moskovskii pr. 26, St. Petersburg, 190013, Russia

    Yu. E. Zevatskii

  2. “Novbytkhim” Close Corporation, St. Petersburg, Russia

    D. V. Samoilov

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  1. Yu. E. Zevatskii
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Original Russian Text © Yu.E. Zevatskii, D.V. Samoilov, 2011, published in Zhurnal Organicheskoi Khimii, 2011, vol. 47, No. 10, pp. 1423–1444.

Yurii Eduardovich Zevatskii was born in 1969 in Kiev. In 1993 he graduated from the Dyes and Phototropic Compounds Department of the St. Petersburg State Institute of Technology. Candidate of chemical sciences since 2005, Doctor of chemical sciences since 2011. Head of research laboratory at Novbytkhim close corporation.

Field of scientific interest: physical organic chemistry.

Denis Vladimirovich Samoilov was born in 1974 in Leningrad. In 1997 he graduated from the Dyes and Phototropic Compounds Department of the St. Petersburg State Institute of Technology. Candidate of chemical sciences since 2001. Senior researcher of research laboratory at Novbytkhim close corporation.

Fields of scientific interest: physical organic chemistry, chemistry of xanthene dyes.

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Zevatskii, Y.E., Samoilov, D.V. Modern methods for estimation of ionization constants of organic compounds in solution. Russ J Org Chem 47, 1445–1467 (2011). https://doi.org/10.1134/S1070428011100010

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