Subject: Re: CCL:another dumb question about molecular mechanics

From: Jeffrey J Gosper <[email-masked]>
Date: Tue, 7 May 1996 09:29:31 BST

Dear CCLers and Hyperchemers,

Re: Alexandre Hocquet question on the molecular mechanics optimized structure of 
cyclohexa-1,4-diene

I have had a quick look at this problem using Nemesis (COSMIC MM force field) 
and also found that the pseudo-boat (torsion 25 degrees) is predicted to be more 
stable than the flat structure by approximately 0.7 kcal/mol.

However if the optimizing is started from a flat structure (modifing 
benzene)than this is not kinked by Nemesis.

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 Dr. Jeff Gosper                                         
 Dept. of Chemistry		                        
 BRUNEL University                                     
 Uxbridge Middx UB8 3PH, UK                            
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 internet/email/work:   [email-masked]     
 internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg 
Re_View's Home page (A molecular display/animation/analysis program):
   http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm
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