DUGi: Item | Recercat - Negative Fukui functions: new insights based on electronegativity equalization

Item

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