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The Distribution of Internal Distances for Ionic Pairs in Solvents of Various Polarity

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Practical Aspects of Computational Chemistry II

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Abstract

The theory of association/dissociation of ion pairs in binary solvent mixtures is presented and analyzed based on the classical Bjerrum-Fuoss-Kraus approach. The probability distribution of interionic separation distances serves as the basic quantity underlying the thermodynamics of the ion pair equilibrium in solution. Its dependence on the binary solvent composition can be measured in electrochemical and spectroscopic experiments, and it provides the unique and essential information on the microscopic structure, stability, and kinetic behavior of ion/solvent associates which are formed in such systems. The perspective of their computer simulation by applying advanced technologies of recent computational chemistry is illustrated by our studies and interpretation of the counterion effect in the deactivation kinetics, which had been observed for the excited singlet state of the cyanine dye in the toluene/dimethylsulfoxide mixture.

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Authors and Affiliations

  1. Photochemistry Center RAS, Novatorov Str., 7a, Moscow, Russia, 119421

    M. V. Basilevsky, A. V. Odinokov & N. Kh. Petrov

Authors
  1. M. V. Basilevsky
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  2. A. V. Odinokov
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  3. N. Kh. Petrov
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Correspondence to M. V. Basilevsky .

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Editors and Affiliations

  1. Jackson State University, P.O. Box 17910, 1400 Lynch St., Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Manoj K. Shukla

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Basilevsky, M.V., Odinokov, A.V., Petrov, N.K. (2012). The Distribution of Internal Distances for Ionic Pairs in Solvents of Various Polarity. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry II. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0923-2_2

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