Elsevier, Chemical Physics Letters, 1-3(407), p. 143-146
DOI: 10.1016/j.cplett.2005.03.041
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The average local ionization energy and the Fukui function f(r) are conceptually-independent measures of molecular reactive behavior. In this Letter, we use Janak’s theorem to establish a plausible link between and f(r). In particular, both can generally be expected to identify the same sites as most reactive toward electrophiles.