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Title: Shape entropy's response to molecular ionization
Author: Pineda-Urbina, K.
Guerrero, R.D.
Reyes, A.
Gomez-Sandoval, Z.
Flores-Moreno, R.
Issue Date: 2013
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. © 2013 Springer-Verlag Berlin Heidelberg.
Appears in Collections:Producción científica UdeG (prueba)

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