Title of article
Connection between the average local ionization energy and the Fukui function
Author/Authors
Toro-Labbé، نويسنده , , Alejandro and Jaque، نويسنده , , Pablo and Murray، نويسنده , , Jane S. and Politzer، نويسنده , , Peter، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2005
Pages
4
From page
143
To page
146
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.
Journal title
Chemical Physics Letters
Serial Year
2005
Journal title
Chemical Physics Letters
Record number
1915344
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