From chemistry-request.,at,.server.ccl.net Tue Jun  4 22:39:30 2002
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Date: Tue, 04 Jun 2002 19:44:05 -0700
To: "xmao#* at *#biosino.org" <xmao#* at *#biosino.org>
From: David Gallagher <dgallagher ^%at%^ cachesoftware.com>
Subject: Re: reactivity of a molecule
Cc: "chemistry -A_T- ccl.net" <chemistry -A_T- ccl.net>
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Hi Xmao,
Frontier densities and superdelocalizabilities calculated according to 
Fukui's method are one way to estimate or visualize reactivity such as 
susceptibility to electrophilic, nucleophilic or radical attack. There is a 
free multimedia movie on "Reactivity" at 
http://www.cachesoftware.com/cache/applications.shtml that includes the 
application of Fukui's approach as well as the use of frontier molecular 
orbitals and electrostatics from quantum chemistry calculations.
http://www.cachesoftware.com/movies/ReactivityMovie.exe
Regards,
David Gallagher, Fujitsu



At 11:00 PM 6/4/2002 +0800, xmao -8 at 8- biosino.org wrote:
>Hello Everyone:
>       I wonder if there are some tutorails on the website or some 
> references that teach how to get the reactivity of a molecule from the 
> quantum chemistry calculation results.
>
>
>
>                     ÖÂ
>Àñ£¡
>
>             xmao
>             xmao %-% at %-% biosino.org
>
>
>
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