Original Paper

Journal of Molecular Modeling

, Volume 19, Issue 4, pp 1677-1683

First online:

Shape entropy’s response to molecular ionization

  • K. Pineda-UrbinaAffiliated withFacultad de Ciencias Químicas, Universidad de Colima
  • , R. D. GuerreroAffiliated withDepartamento de Física, Universidad Nacional de Colombia
  • , A. ReyesAffiliated withDepartamento de Química, Universidad Nacional de Colombia
  • , Z. Gómez-SandovalAffiliated withFacultad de Ciencias Químicas, Universidad de Colima
  • , R. Flores-MorenoAffiliated withDepartamento de Química, Universidad de Guadalajara Email author 

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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.

Keywords

Electron delocalization Fukui function Shannon’s entropy Shape function