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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

Version of Record online: 4 JUN 2013 | DOI: 10.1002/qua.24473

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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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