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Topological structure of mechanisms of complex reactions

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Theoretical and Experimental Chemistry Aims and scope

Abstract

A new concept is proposed, the “topological structure of the mechanism of chemical reactions“ (TS), reflecting the set of interrelations of intermediates and reactants. In order to identify the TS of a mechanism, topological information must be obtained through kinetic methods for describing the process, through certain chemical and physical methods of identifying individual links in the TS and through chemical modeling of the stages. Feasibility has been demonstrated for application of graph theory methods in classifying, codifying, and determining the complexity of TS of reaction mechanisms. Techniques are described for identifying the TS of mechanisms of catalytic reactions, involving analysis of the structure of hypothetical nodes of conjugation of stage sequences in the formation of products, and also techniques for purposeful changes in the TS of the mechanism of a complex reaction.

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Authors and Affiliations

  1. M. V. Lomonosov Moscow Institute of Fine-Chemical Technology, USSR

    O. N. Temkin, L. G. Bruk & D. Bonchev

Authors
  1. O. N. Temkin
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  2. L. G. Bruk
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  3. D. Bonchev
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 24, No. 3, pp. 282–291, May–June, 1988.

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Temkin, O.N., Bruk, L.G. & Bonchev, D. Topological structure of mechanisms of complex reactions. Theor Exp Chem 24, 275–284 (1988). https://doi.org/10.1007/BF00534552

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  • DOI: https://doi.org/10.1007/BF00534552

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