AMBER Archive (2009)

Subject: Re: [AMBER] Re: COOH troubling

From: Jio M (jiomm_at_yahoo.com)
Date: Thu Dec 10 2009 - 00:21:24 CST

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_at_missouristate.edu, Ph 417-836-8567 FAX 417-836-5507

Dept. of Chemistry, Missouri State University

Springfield, Missouri 65897

> From: Junmei Wang <junmwang_at_gmail.com>

> Reply-To: AMBER Mailing List <amber_at_ambermd.org>

> Date: Wed, 9 Dec 2009 17:17:12 -0600

> To: AMBER Mailing List <amber_at_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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