Negative Fukui functions: new insights based on electronegativity equalization

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dc.contributor.author Bultinck, Patrick
dc.contributor.author Carbó-Dorca, Ramon
dc.contributor.author Langenaeker, Wilfried
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 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3195
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
dc.relation.isformatof Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1542875
dc.relation.ispartof © Journal of Chemical Physics, 2003, vol. 118, núm. 10, p. 4349-4356
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Compostos orgànics
dc.subject Electrons
dc.subject Física nuclear
dc.subject Funcional de densitat, Teoria del
dc.subject Orbitals moleculars
dc.subject Density functionals
dc.subject Nuclear physics
dc.subject Organic compounds
dc.subject Molecular orbitals
dc.subject Fukui, Funcions de
dc.subject Fukui functions
dc.title Negative Fukui functions: new insights based on electronegativity equalization
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1063/1.1542875


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