CCL: implicit solvation

 Sent to CCL by: Marcel Swart [marcel.swart(-)icrea.cat]
 Please have a look at:
 M. A. van Bochove, F. M. Bickelhaupt
 Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of
 Reaction Profiles
 Eur. J. Org. Chem. 2008, 649-654
 http://www3.interscience.wiley.com/cgi-bin/abstract/117868803/ABSTRACT
 and you will see that it is not so surprising, if it involves charged species.
 Much depends on the charge (de)localization in the TS and reactants.
 Marcel
 On Apr 29, 2011, at 3:14 PM, Arne Dieckmann adieckma]=[googlemail.com wrote:
 > Alright, that is what I thought as well.
 > The energy of transition states of some nucleophilic attacks relative to
 the energy of the precursors is higher in solution. This is surprising as I
 anticipated a polar solvent like acetonitrile to lower the energy of these
 interactions. I would expect stabilizing interactions with any polar solvent for
 nucleophilic attacks of polar molecules in general.
 ===================================
 dr. Marcel Swart
 ICREA Research Professor at
 Institut de Química Computacional
 Universitat de Girona
 Facultat de Ciències
 Campus Montilivi
 17071 Girona
 Catalunya (Spain)
 tel
 +34-972-418861
 fax
 +34-972-418356
 e-mail
 marcel.swart[#]icrea.cat
 marcel.swart[#]udg.edu
 web
 http://www.marcelswart.eu
 ===================================