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Information-theoretical analysis for the SN2 exchange reaction CH3Cl + F

Authors

  • Moyocoyani Molina-Espíritu,

    1. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, 09340 México D.F, México
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  • Rodolfo O. Esquivel,

    Corresponding author
    1. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, 09340 México D.F, México
    2. Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, 18071 Granada, Spain
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  • Juan Carlos Angulo,

    1. Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, 18071 Granada, Spain
    2. Departamento de Física Atómica, Molecular y Nuclear, Universidad de Granada, 18071 Granada, Spain
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  • Juan Antolín,

    1. Departamento de Física Aplicada, EINA, Universidad de Zaragoza, 50009 Zaragoza, Spain
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  • Cristina Iuga,

    1. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, 09340 México D.F, México
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  • Jesús S. Dehesa

    1. Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, 18071 Granada, Spain
    2. Departamento de Física Atómica, Molecular y Nuclear, Universidad de Granada, 18071 Granada, Spain
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Abstract

An information-theoretical analysis of the SN2 exchange reaction for CH3Cl + F is performed in both position and momentum spaces by means of the following functionals of the one-particle density: Shannon entropy (S), disequilibrium (D), and Fisher information (I). We have shown that the information-theoretical characterization of the chemical course of the reaction is in complete agreement with its phenomenological behavior in the passage from reactants to products. These kinds of analyses permit to reveal all the concomitant physical processes involved in the reaction: charge transferring, bond breaking, electrostatic equalization, bond forming, and electrostatic repulsion. It is worth emphasizing that information theory concepts, such as localization, order, and uniformity, offers a unique advantage as a complementary reactivity theory to provide a full description of chemical reactions, revealing chemical aspects of reactions which are not present in the energy-based interpretative approach. © 2013 Wiley Periodicals, Inc.

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