Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9582411 | Chemical Physics Letters | 2005 | 4 Pages |
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
Alejandro Toro-Labbé, Pablo Jaque, Jane S. Murray, Peter Politzer,