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Information-theoretical complexity for the hydrogenic identity S N 2 exchange reaction

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Abstract

We investigate the complexity of the hydrogenic identity S N 2 exchange reaction by means of information-theoretic functionals such as disequilibrium (D), exponential entropy (L), Fisher information (I), power entropy (J) and joint information-theoretic measures, i.e., the I–D, D–L and I–J planes and the Fisher–Shannon (FS) and López-Mancini-Calbet (LMC) shape complexities. The several information-theoretic measures of the one-particle density were computed in position (r) and momentum (p) spaces. The analysis revealed that the chemically significant regions of this reaction can be identified through most of the information-theoretic functionals or planes, not only the ones which are commonly revealed by the energy, such as the reactant/product (R/P) and the transition state (TS), but also those that are not present in the energy profile such as the bond cleavage energy region (BCER), the bond breaking/forming regions (B–B/F) and the charge transfer process (CT). The analysis of the complexities shows that the energy profile of the identity S N 2 exchange reaction bears no simple behavior with respect to the LMC and FS measures. Most of the chemical features of interest (BCER, B–B/F and CT) are only revealed when particular information-theoretic aspects of localizability (L or J), uniformity (D) and disorder (I) are considered.

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Authors and Affiliations

  1. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, 09340, Mexico, D.F., Mexico

    Moyocoyani Molina-Espíritu & Rodolfo O. Esquivel

  2. Departamento de Física Atómica, Molecular y Nuclear, Universidad de Granada, 18071, Granada, Spain

    Juan Carlos Angulo & Jesús S. Dehesa

  3. Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, 18071, Granada, Spain

    Rodolfo O. Esquivel, Juan Carlos Angulo, Juan Antolín & Jesús S. Dehesa

  4. Departamento de Física Aplicada, EINA, Universidad de Zaragoza, 50018, Zaragoza, Spain

    Juan Antolín

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  1. Moyocoyani Molina-Espíritu
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  2. Rodolfo O. Esquivel
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  3. Juan Carlos Angulo
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Correspondence to Rodolfo O. Esquivel.

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Molina-Espíritu, M., Esquivel, R.O., Angulo, J.C. et al. Information-theoretical complexity for the hydrogenic identity S N 2 exchange reaction. J Math Chem 50, 1882–1900 (2012). https://doi.org/10.1007/s10910-012-0009-7

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