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Negative Fukui functions: new insights based on electronegativity equalization

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

American Institute of Physics

Author: Bultinck, Patrick
Carbó-Dorca, Ramon
Langenaeker, Wilfried
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
Document access: http://hdl.handle.net/2072/101670
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Compostos orgànics
Electrons
Física nuclear
Funcional de densitat, Teoria del
Orbitals moleculars
Density functionals
Nuclear physics
Organic compounds
Molecular orbitals
Fukui, Funcions de
Fukui functions
Title: Negative Fukui functions: new insights based on electronegativity equalization
Type: info:eu-repo/semantics/article
Repository: Recercat

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