Journal
JOURNAL OF MOLECULAR MODELING
Volume 19, Issue 4, Pages 1677-1683Publisher
SPRINGER
DOI: 10.1007/s00894-012-1725-4
Keywords
Electron delocalization; Fukui function; Shannon's entropy; Shape function
Categories
Funding
- CONACyT [CB 2009: 127362, CB 2008: 105721, 229123]
- Mazda Foundation for Art and Science
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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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