Subject: Re: CCL:Radical Dimerization

From: David Gallagher <dgallagher #%# cachesoftware.com>
Date: Tue, 31 May 2005 14:37:42 -0700

Hi May,

One property to consider is "susceptibility to radical attack" computed 
> from Fukui's frontier density theory after a quantum mechanics calculation. 
This property can be tabulated quantitatively by atom, or displayed by 
color on the van der Waals surface of the molecule. Programs such as CAChe 
can calculate and display this property in just a few seconds for small 
molecules. It provides a fast qualitative indication of which parts of the 
monomer or radical are most susceptible to radical attack, although it does 
not consider sterics or energetics of the reaction.

A more quantitative approach is to use a quantum mechanics method to model 
all the possible reaction paths and then compare the activation energies 
(kinetics) and heats of reaction (thermodynamics).

Regards,
David Gallagher
Fujitsu, Portland, Oregon

At 07:25 AM 5/31/2005, may abdelghani wrote:
>Hello,CCLers
>I want to study theoretically the Radical Dimerization
>of some monomers; I would like to know, in
>particularly, why some dimizations is not acceble (we
>can not build the polymer from this monomers). My
>question is: what are the properties (total energy,
>spin density, charge density  ), that I should
>calculate, in order to answer on this problem?
>Best regard
>may abdelghani
>
>
>
>
>
>
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