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Information Entropy of Catalytic Reaction

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Abstract

As structural descriptors in chemistry, indices based of information entropy are widely used. The change in information entropy in a chemical reaction is calculated as the difference of the values for the ensemble of products and the ensemble of reactants. In this work, for a generalized scheme of a catalytic reaction, analytical expressions were derived that relate the information entropy change in it with the parameters of individual steps and the corresponding overall equation. It was found that the sum of the parameters of individual steps is proportional to the information entropy change in the formal noncatalytic reaction, and the coefficient of proportionality is the fraction of atoms contained in reacting (forming) molecules of the ensemble of reactants (or products).

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Funding

This work supported by the Russian Science Foundation (project no. 22-13-20095 “Digital organic chemistry—a new methodology for algorithmized assessment of chemical reactions based on information-entropy indices”).

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Authors and Affiliations

  1. Institute of Petrochemistry and Catalysis, Ufa Federal Research Center, Russian Academy of Sciences, 450075, Ufa, Republic of Bashkortostan, Russia

    A. D. Zimina, A. A. Tukhbatullina & D. Sh. Sabirov

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  1. A. D. Zimina
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  2. A. A. Tukhbatullina
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  3. D. Sh. Sabirov
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Correspondence to D. Sh. Sabirov.

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Dedicated to the Anniversary of Corresponding Member of the RAS Albert L’vovich Lapidus

Translated by V. Glyanchenko

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Zimina, A.D., Tukhbatullina, A.A. & Sabirov, D.S. Information Entropy of Catalytic Reaction. Dokl Phys Chem 513, 181–186 (2023). https://doi.org/10.1134/S0012501623600365

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