Subject: Conformational anal. of 1,4- and 1,3- cyclohexadienes

From: Jeffrey J Gosper <[email-masked]>
Date: Tue, 4 Jun 1996 14:31:25 BST

A short while back Alexandre Hocquet posposed a question regarding the 
conformational analysis of cyclohexa-1,4-diene. The discussion also encompassed 
cyclohexa-1,3-diene and a summary was duly published.

I considered these systems to be good teaching tools/exercises in molecular 
modelling for my undergraduates. As such, I have developed simulations of the 
conformational analyses of the two systems using MOPAC AM1 calculations and 
generated two XYZ format files which can be animated and the results analyzed. 
As these may be of interested to others using the CCL I have deposited these 
simulations on Re_View's WWW pages, in the 'Additional 
Simulations|Conformational Analysis' section.

In order to view these simulations (and any others on these WWW pages) you will 
need to obtain a copy of Re_View (or use another viewer such as XMOL). Note that 
Re_View runs under Windows 3.1 and thanks to SoftShell International is now 
available free-of-charge for individual usage. 

See Re_view's WWW pages for further details.
http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm

/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\
 Dr. Jeff Gosper                                         
 Dept. of Chemistry		                        
 BRUNEL University                                     
 Uxbridge Middx UB8 3PH, UK                            
 voice:  01895 274000 x2187                            
 facsim: 01895 256844                                  
 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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