Re: [AMBER] Re: COOH troubling

From: case <>
Date: Fri, 11 Dec 2009 08:27:09 -0500

On Fri, Dec 11, 2009, Dean Cuebas wrote:
> All the rings in your system are
> aromatic, with O atom in the aromatic ring, yet no Lewis formula can
> correctly draw that,...

Thanks for your clear explanation. I just what to emphasize the need to
treat antechamber results with care, especially for unusual structures where
no single Lewis structure suffices; (malachite green also comes to mind here.)
And, of course, thinking carefully about protonation states is also important.


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Received on Fri Dec 11 2009 - 05:30:02 PST
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