Re: [AMBER] Re: COOH troubling

From: Jio M <jiomm.yahoo.com>
Date: Wed, 9 Dec 2009 22:21:24 -0800 (PST)

Thanks for reply:



>What is the spin multiplicity when you did QM


> calculation?

It is singlet and charge to be zero. I used GAUSSIAN03 for input of structure.



regards;

JIomm







>Dear Jiomm



>Your structure is definitely incorrect. You cannot have a carbonyl (C=O) as

>part of an aromatic ring system.



>Either get rid of the double bond and add a negative charge to make a

phenolate ion, or make a C-O-H by adding a hydrogen to the oxygen to make a

phenolic group, like you have on the opposite side of your anthracene ring

system. 

-- 
Dr. Dean Cuebas, Associate Prof of Chemistry
deancuebas.missouristate.edu, Ph 417-836-8567 FAX 417-836-5507
Dept. of Chemistry, Missouri State University
Springfield, Missouri 65897
> From: Junmei Wang <junmwang.gmail.com>
> Reply-To: AMBER Mailing List <amber.ambermd.org>
> Date: Wed, 9 Dec 2009 17:17:12 -0600
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: Re: [AMBER] Re: COOH troubling
> 
> Hi,
> It seems to me that your ligand (lig.mol2) has some problem. If the net
> charge of this molecule is not -1, then it should be a radical according to
> chemists' intuition. What is the spin multiplicity when you did QM
> calculation?
> 
> Best
> 
> Junmei
      
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Received on Wed Dec 09 2009 - 22:30:02 PST
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