From kreidler@hp817s.rz.uni-duesseldorf.de  Fri Mar 17 05:13:05 1995
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From: Kay Kreidler <kreidler@hp817s.rz.uni-duesseldorf.de>
Subject: rotamers in n.m.r. experiment
To: chemistry@ccl.net (Theochem Liste)
Date: Fri, 17 Mar 95 10:14:59 MEZ
Mailer: Elm [revision: 70.85.2.1]


Dear netters! 
 
I am investigating conformational equilibria of chemical compounds  
containing Ethane rotors, for example derivatives of succinic acid. I try 
to calculate the amount of each canonical rotamer due to the time axis  
of an n.m.r. experiment in aqueous solution. The programs I use are  
force field programs like MM+ (Hyperchem) and Quanta/CHARMm, semiempirical 
programs like MOPAC93, VAMP 4.4 and the ab-initio program Gaussian92. 
Aside of the question of the reliability of the results of anionic  
structures I am searching for a model substance, in which the rotation is 
slowly enough to show the individual rotamers as *seperate* signals in the 
n.m.r. experiment. Does any one of you remember such a case? 
I will summarize to the mailing list. 
 
Thanks a lot 
 
Kay Kreidler