From D.Winkler@chem.csiro.au Thu May 26 21:41:29 1994 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.4/930601.1506) id VAA05563; Thu, 26 May 1994 21:34:35 -0400 Received: from chem.csiro.au ([138.194.40.143]) by auric.chem.csiro.au with SMTP id AA27692 (5.67b/IDA-1.5 for chemistry@ccl.net); Fri, 27 May 1994 11:32:32 +1000 Date: Fri, 27 May 94 11:34:26 EST From: "Dr. Dave Winkler" Subject: Relative energies of hexahydroazepine conformers To: chemistry@ccl.net X-Mailer: LeeMail 2.0.4 Message-Id: Dear Netters, Would anyone like to offer an opinion on the suitability of geometry optimized semiempirical MO calculations (eg MOPAC/AM1) to determine the approximate relative energies of ring conformers of substituted hexahydroazepines? The system I'm particularly interested in involves two adjacent substituents on the azepine ring. One ring conformation puts them in a 'diaxial' configuration and the other puts them in a 'diequatorial' configuration. Intuitively one might expect the 'diequatorial' configuration to have the lowest energy. I would like to determine whether this is correct using computational methods. Would molecular mechanics methods also be suitable for this? Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans"