From HODGKINE@prince.mm.wyeth.com Thu Jul 28 10:57:11 1994 Received: from mail1 for HODGKINE@prince.mm.wyeth.com by www.ccl.net (8.6.9/930601.1506) id KAA12228; Thu, 28 Jul 1994 10:32:27 -0400 Received: from mr.wyeth.com by mail1.wyeth.com (PMDF V4.2-14 #5660) id <01HF8J8M1328000LVC@mail1.wyeth.com>; Thu, 28 Jul 1994 10:36:45 EST Received: with PMDF-MR; Thu, 28 Jul 1994 10:33:15 EST MR-Received: by mta PRIN1; Relayed; Thu, 28 Jul 1994 10:33:15 -0500 MR-Received: by mta MAIL1; Relayed; Thu, 28 Jul 1994 10:32:31 -0500 Disclose-recipients: prohibited Date: Thu, 28 Jul 1994 15:38:18 -0500 (EST) From: "Hodgkin, Ed" Subject: Modelling Transition States To: "chemistry@ccl.net" Message-id: <01HF8J8MYB1Y000LVC@mr.wyeth.com> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT UA-content-id: Modelling Transition States X400-MTS-identifier: [;51330182704991/169632@PRINCE] A1-type: MAIL Hop-count: 1 From: Hodgkin, Ed Date: Thu, Jul 28, 1994 3:38 PM Subject: Modelling Transition States To: chemistry@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@prince.mm.wyeth.com) Wyeth Research (UK)