CCL: Quantitative measure for susceptibility to nucleophilic attack?

 Sent to CCL by: Sergio Emanuel Galembeck [segalemb#,#usp.br]
 Dear Seth,
     What is the best method to estimate the site for  nucleophilic or
 eletrophilic attack for a given substance is an open question, but there
 are some researchers that develop and apply diferent methods for this
 estimation. I suggest that you look in the publications of Paul Geerlings,
 Renato Contreras, Paul W. Ayers, Otilia Mo' and Pratim Kumar Chattaraj.
 If need more help, write to me.
              Best regards,
                         Sergio Galembeck
 ==============================================================
 Sergio Emanuel Galembeck
 Assistant Professor in Physical Chemistry
 Departamento de Quimica
 Faculdade de Filosofia, Ciencias e Letras de Ribeirao Preto
 Universidade de Sao Paulo
 Av Bandeirantes, 3900
 Ribeirao Preto, SP
 Brasil
 phone: +55-16-3602-37-65
 fax: +55-16-3602-48-38
 e-mail: segalemb**usp.br
 ==============================================================
 Citando "Seth Olsen s.olsen1/./uq.edu.au"
 <owner-chemistry**ccl.net>:
 
 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: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.
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