Document Detail


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
Related Documents :
24832016 - Energy and climate impacts of producing synthetic hydrocarbon fuels from co2.
23126756 - X-ray luminescence based spectrometer for investigation of scintillation properties.
25256696 - Stretchable energy-harvesting tactile electronic skin capable of differentiating multip...
25028006 - Derivative couplings between tddft excited states obtained by direct differentiation in...
19468856 - High-field epr.
15267846 - Accurate intermolecular ground state potential of the ne-n2 van der waals complex.
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.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  Accidental exposure to polychlorinated biphenyls (PCB) in waste cargo after heavy seas. Global waste...
Next Document:  Impact of intermittent catheterization on the quality of life of multiple sclerosis patients.