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Shape entropy’s response to molecular ionization

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Abstract

In this work we define a shape entropy by calculating the Shannon’s entropy of the shape function. This shape entropy and its linear response to the change in the total number of electrons of the molecule are explored as descriptors of bonding properties. Calculations on selected molecular systems were performed. According to these, shape entropy properly describes electron delocalization while its linear response to ionization predicts changes in bonding patterns. The derivative of the shape entropy proposed turned out to be fully determined by the shape function and the Fukui function.

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Acknowledgments

This work was financially supported by the CONACyT (CB 2009: 127362, CB 2008: 105721). KPU gratefully acknowledges CONACyT fellowship 229123. RDGM acknowledges support from the Mazda Foundation for Art and Science.

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Authors and Affiliations

  1. Facultad de Ciencias Químicas, Universidad de Colima, Carretera Colima-Coquimatlán Km. 9, Coquimatlán, Colima Col., C.P. 28400, Mexico

    K. Pineda-Urbina & Z. Gómez-Sandoval

  2. Departamento de Física, Universidad Nacional de Colombia, Bogota D.C., Colombia

    R. D. Guerrero

  3. Departamento de Química, Universidad Nacional de Colombia, Bogota D.C., Colombia

    A. Reyes

  4. Departamento de Química, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, Guadalajara, Jalisco, C.P. 44430, Mexico

    R. Flores-Moreno

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  1. K. Pineda-Urbina
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  2. R. D. Guerrero
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  3. A. Reyes
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  4. Z. Gómez-Sandoval
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  5. R. Flores-Moreno
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Correspondence to R. Flores-Moreno.

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Pineda-Urbina, K., Guerrero, R.D., Reyes, A. et al. Shape entropy’s response to molecular ionization. J Mol Model 19, 1677–1683 (2013). https://doi.org/10.1007/s00894-012-1725-4

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  • DOI: https://doi.org/10.1007/s00894-012-1725-4

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