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Shape entropy's response to molecular ionization.
MedLine Citation:
PMID:  23292296     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
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.
Authors:
K Pineda-Urbina; R D Guerrero; A Reyes; Z Gómez-Sandoval; R Flores-Moreno
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-6
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-7     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Facultad de Ciencias Químicas, Universidad de Colima, Carretera Colima-Coquimatlán Km. 9, Coquimatlán, Colima Col., C.P. 28400, Mexico.
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