From owner-chemistry@ccl.net Sat Oct 6 14:25:00 2007 From: "Alexandre Hocquet alexandre.hocquet%ensic.inpl-nancy.fr" To: CCL Subject: CCL: Quantitative measure for susceptibility to nucleophilic attack Message-Id: <-35337-071005114621-14769-i9OKTMeMop7+Q38KC5/xaA##server.ccl.net> X-Original-From: "Alexandre Hocquet" Date: Fri, 5 Oct 2007 11:46:17 -0400 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, -- *********************************************** 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/ ***********************************************