Journal of Molecular Modeling

, Volume 19, Issue 4, pp 1677–1683

Shape entropy’s response to molecular ionization

  • K. Pineda-Urbina
  • R. D. Guerrero
  • A. Reyes
  • Z. Gómez-Sandoval
  • R. Flores-Moreno
Original Paper


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.


Electron delocalization Fukui function Shannon’s entropy Shape function 


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Copyright information

© Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • K. Pineda-Urbina
    • 1
  • R. D. Guerrero
    • 2
  • A. Reyes
    • 3
  • Z. Gómez-Sandoval
    • 1
  • R. Flores-Moreno
    • 4
  1. 1.Facultad de Ciencias QuímicasUniversidad de ColimaCoquimatlánMexico
  2. 2.Departamento de FísicaUniversidad Nacional de ColombiaBogota D.C.Colombia
  3. 3.Departamento de QuímicaUniversidad Nacional de ColombiaBogota D.C.Colombia
  4. 4.Departamento de QuímicaUniversidad de GuadalajaraGuadalajaraMexico

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