Mihai V. Putz and Pratim K. Chattaraj Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory International Journal of Quantum Chemistry 113
The electrophilicity index offers a natural way to unify the chemical reactivity principles of electronegativity and chemical hardness. In the context of the long-range density functional theory of softness, the concepts of local and kernel electrophilicity are developed to obtain local-to-global hierarchical criteria such as bilocal symmetry, asymptotic behavior, and integral local-to-global relationships. This approach is shown to reproduce correctly electronegativity trends for alkali metals and halogen atoms.
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