DUGiDocsNegative Fukui functions: new insights based on electronegativity equalization
dc.contributor.author
dc.date.accessioned
2010-12-23T11:57:21Z
dc.date.available
2010-12-14T12:51:23Z
2010-12-23T11:57:21Z
dc.date.issued
2003
dc.identifier.citation
Bultinck, Patrick, Carbó-Dorca, Ramon, Langenaeker, Wilfried (2003). Negative Fukui functions: new insights based on electronegativity equalization. Journal of Chemical Physics, 118 (10), 4349-4356. Recuperat 23 desembre 2010, a http://link.aip.org/link/JCPSA6/v118/i10/p4349/s1
dc.identifier.issn
0021-9606
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dc.description.abstract
The occurrence of negative values for Fukui functions was studied through the electronegativity equalization method. Using algebraic relations between Fukui functions and different other conceptual DFT quantities on the one hand and the hardness matrix on the other hand, expressions were obtained for Fukui functions for several archetypical small molecules. Based on EEM calculations for large molecular sets, no negative Fukui functions were found
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1542875
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© Journal of Chemical Physics, 2003, vol. 118, núm. 10, p. 4349-4356
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Negative Fukui functions: new insights based on electronegativity equalization
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690