Modelling Transition States

["Hodgkin, Ed" <HODGKINE (- at -) prince.mm.wyeth.com>]

 From: Hodgkin, Ed
 Date: Thu, Jul 28, 1994 3:38 PM
 Subject: Modelling Transition States
 To: chemistry (- at -) ccl.net
 Dear All
 I am hoping to model a reaction mechanism using either MOPAC or Gaussian80 and
 need some help with constructing transition states or following the reaction
 coordinate. I understand it is possible to do this in both packages.
 My reaction shows unusual selectivity between two products. Each of the
 products is formed by a concerted intramolecular mechanism, which I imagine is
 the most straightforward case to model. Furthermore reactants and products are
 conformationally constrained so there is no problem with flexibility.
 I would be very grateful for any hints you can offer.
 Regards,
 Edward Hodgkin (hodgkine (- at -) prince.mm.wyeth.com)
 Wyeth Research (UK)