Subject: Relative energies of hexahydroazepine conformers

From: "Dr. Dave Winkler" <[email-masked]>
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
   Private Bag 10       
   Clayton, Australia.

   "Life is what happens to you while you're making other plans"