Subject: Modelling electrochemical oxidations

From: David Chalmers <[email-masked]>
Date: Mon, 6 Jun 1994 14:21:49 -0500 (CDT)

Hello all,

I would like to investigate some electrochemical oxidations of small
organic molecules (ideally) using Mopac or perhaps another semiempirical
method. I would like to be able to predict the difficulty of oxidation in a
series of similar molecules.  I would also like to be able to predict the
site of oxidation in molecules that can be oxidized at several positions. 

Can anybody point me towards literature that describes this sort of study?

If anybody has experience...are semiempirical methods good enough...or do
you need to go to ab initio to get even qualitative results?

Thanks

David

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David Chalmers				   		[email-masked]
Washington University					CMD:  +1 314 935 4672
Center for Molecular Design		    		Lab:  +1 314 362 2515
Lopata Hall, Box 1099			    		Fax:  +1 314 935 4979
One Brookings Drive			 
St. Louis, MO 63130, USA
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