From owner-chemistry@ccl.net Thu Oct  4 11:34:01 2007
From: "Seth Olsen s.olsen1/./uq.edu.au" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL: Quantitative measure for susceptibility to nucleophilic attack?
Message-Id: <-35303-071004000755-5919-Xz6VXRcPom54T6vxWSY95g|*|server.ccl.net>
X-Original-From: Seth Olsen <s.olsen1 a uq.edu.au>
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Date: Thu, 04 Oct 2007 13:31:57 +1000
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Sent to CCL by: Seth Olsen [s.olsen1],[uq.edu.au]


Hi CCLers,

I am interested in techniques which can provide a measure of 
susceptibility to nucleophilic attack in a particular fragment across a 
series of molecules. The goal is to have a quantitative measure of how 
different substitutents at another site affect the likelihood of 
nucleophilic attack at the site of interest.

This is somewhat removed from the areas of electronic structure to which 
I am accustomed. I understand from reading Bader's book that divots and 
bumps in the lapacian of the density can be an indication of these, but 
I was wondering if there was something a little more straightforward to 
analyze.

Can anyone point me to some references?

Many Thanks,

Seth

-- 
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Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Australian Institute of Bioengineering and Nanotechnology (75)
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 3346 3976
fax (617) 3365 4623
email: s.olsen1 a uq.edu.au
Web: www.ccms.uq.edu.au 

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The opinions expressed here are my own and do not represent the official position of the University of Queensland, its trustees or subsidiaries.