Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory |
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Authors: | Mihai V. Putz Pratim K. Chattaraj |
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Affiliation: | 1. Laboratory of Computational and Structural Physical Chemistry, Biology–Chemistry Department, West University of Timi?oara, , Timi?oara, RO, 300115 Romania;2. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, , Kharagpur, 721302 West Bengal, India |
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Abstract: | In the context of long‐range density functional theory of softness kernel, the concepts of local and kernel electrophilicity are developed to obtain the local to global hierarchical criteria such as bilocal symmetry, asymptotic behavior, and integral local to global relationships. Further development into potential‐density dependence is also provided while considering the local plus nonlocal specification of softness kernel and the associated atomic scales for the derived kernel; local and global electrophilicity are provided whose reliability is judged through the periodical features along the periodic table especially for the alkali metal atoms and the halogen atoms. © 2013 Wiley Periodicals, Inc. |
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Keywords: | conceptual DFT electrophilicity kernel chemical hardness chemical softness linear response function |
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