Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory.
Atomic Fukui indices, which are obtained from the electron density, have been previously shown to be useful in predicting which atoms in a molecule are most likely to suffer nucleophilic, electrophilic, or radicalary attacks. Here, we present a second-order generalization of these indices based on the electron pair density. We show how second-order atomic Fukui indices can be used to analyze the effects of electron loss or gain in several molecules from an electron pair point of view. Further, these indices also highlight which atoms or pairs of atoms are more likely to suffer nucleophilic, electrophilic, or radical attacks. In conclusion, second-order indices can complement first-order ones by affording relevant information on molecular reactivity from an electron pair perspective.
Fradera
Xavier
X
Department of Chemistry and Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain. x.fradera@organon.co.uk
Solà
Miquel
M