CCL: Quantitative measure for susceptibility to nucleophilic attack

 Sent to CCL by: "Alexandre  Hocquet" [alexandre.hocquet *
 ensic.inpl-nancy.fr]
 >> 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?
 In addition to the the work of Senet, you may want to have a look at this paper
 :
 Conceptual Density Functional Theory
 P. Geerlings,* F. De Proft, and W. Langenaeker
 Chem. Rev., 103 (5), 1793 -1874, 2003
 It presents the framework of conceptual dft, a paradigm where you can surely
 find tools to calculate what you need.
 One of these tools, the dual descriptor, can map quantitatively the nucleophilic
 and electrophilic regions within a molecule. it has been presented in this paper
 :
 Morell, C.; Grand, A.; Toro-Labb, A.  J. Phys.Chem. A 2005, 109,205
 Yours,
 --
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 Alexandre Hocquet
 Ecole Europenne d'Ingnieurs en Gnie des Matriaux
 6, rue Bastien Lepage 54010 Nancy Cedex
 Alexandre.Hocquet-x-eeigm.inpl-nancy.fr
 http://www.eeigm.inpl-nancy.fr/~hocque23/
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