Subject: CCL:Keto-enol tautomerism studies

From: David Gallagher <dgallagher=at=cachesoftware.com>
Date: Wed, 26 May 2004 17:28:14 -0700

Hi Roberto,

We have a few comparisons of heats of reaction, and activation energies for 
some simple keto-enol tautomerizations using AM1, PM3, PM5, and DFT-PW91. 
We have also modelled the complete reaction paths for some of these 
reactions. I would be happy to send you these unpublished results along 
with the files if they are of any use.

Regards,
David Gallagher, Fujitsu.

At 02:10 AM 5/24/2004, Forlani Roberto wrote:
>Dear CCLers,
>
>         I'm looking for some general references about keto-enol 
> tautomerism studies with different semiempirical and/or ab initio methods 
> (... not sure about goodness of my keywords in article retrieval). I'm 
> particularly interested in methods comparison.
>
>I'll summarize all replies.
>
>Best regards,
>
>Roberto Forlani
>
>
>
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