Subject: condensed local softness indices

From: "Dr. Daniel Glossman" <[email-masked]>
Date: Tue, 11 Jul 2000 16:16:05 -0700

Dear netters:

I have been asked about the validity of the following statement:

"... (within DFT), the condensed local softness indices allow
comparison of reactivity between similar sites of different
but analog molecules..."

Is this statement true? Is it general?
Has it been shown elsewhere? Where is it derived from?

A rapid search allow me to find some papers ,
i.e., CPL 1995, 235, 17-21; Theochem 1992, 259, 317-330;
Theochem 1994, 306, 203-211, where the condensed local
softness is used to study the  basicity of amines or the order
of reactivity of the beta carbon of alpha,beta-unsaturated
compounds to nucleophilic attack. In one of them it is said that
the local softness if supposed to be better for the comparison
of intermolecular reactivity than the Fukui function.

Any comments and references will be appreciated.

Thanks in advance.

                                            Dr. Daniel Glossman Mitnik

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Dr. Daniel Glossman Mitnik
Centro de Investigación en Materiales Avanzados (CIMAV)
Departamento de Polímeros
Miguel de Cervantes 120
Complejo Industrial Chihuahua
Chihuahua, Chih. 31109
Mexico
Phone: (52) 14 391151      FAX: (52) 14 391112
E-mail: [email-masked]
            [email-masked]
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