期刊
JOURNAL OF MOLECULAR MODELING
卷 19, 期 4, 页码 1677-1683出版社
SPRINGER
DOI: 10.1007/s00894-012-1725-4
关键词
Electron delocalization; Fukui function; Shannon's entropy; Shape function
类别
资金
- CONACyT [CB 2009: 127362, CB 2008: 105721, 229123]
- Mazda Foundation for Art and Science
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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