Relative energies of hexahydroazepine conformers

From: "Dr. Dave Winkler" <D.Winkler ^at^ chem.csiro.au>
Subject: Relative energies of hexahydroazepine conformers
Date: Fri, 27 May 94 11:34:26 EST

 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
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    Clayton, Australia.
    "Life is what happens to you while you're making other plans"