Article ID Journal Published Year Pages File Type
9582411 Chemical Physics Letters 2005 4 Pages PDF
Abstract
The average local ionization energy I¯(r) 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 I¯(r) and f(r). In particular, both can generally be expected to identify the same sites as most reactive toward electrophiles.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
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