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
Link To Document :
بازگشت