Subject: summary:radical on aromatic ring

From: "神崎 康治" <[email-masked]>
Date: Fri, 28 Feb 1997 09:10:23 +0900

Hi,

Following this, the answers I got to the questions stated below.
Thank you very much to all who responded.
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(1)Dear Koji,

Generally I would tell you to go to a library and fish out the
relevant papers. But since the question you pose is related to
my own research, I may be of help. 

If given a choice, use ab initio methods, especially for "electronically
demanding" systems like yours. Even at this level it is not easy
to compute radical structures reliably. RHF or MP2 methods are
very often not suitable  due to sever spin contamination (is
to be tested on your system). A reasonable compromise is offered
my DFT methods, which I would advise you to use, in particular
the B3LYP functional.

We are in the process of finalizing a book chapter on carbenes
and and also a publication on the topomerization of benzene which
also encompassed some biradicals. I am working at the same time
on dehydroaromatics (biradicals), and some SET reactions.

It what context are you looking at these species?

kind regards,
Peter

**********************************************************************
from   Dr. Peter R. Schreiner
       Institut fuer Organische Chemie
       Georg-August Universitaet Goettingen
       Tammannstr. 2                    Phone: +49-(0)551-393287
       D-37077 Goettingen, Germany      FAX:   +49-(0)551-399475
       http://www.ccc.uni-erlangen.de/ecc/private
date Wed. 26 Feb 1997 10:32
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KANZAKI KOJI( Yoshitomi Pharmaceutical Industries, LTD )
7-25 Koyata 3-chome, Iruma-shi, Saitama, 358, JAPAN  
e-mail: [email-masked]
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Phone:    +81-429-64-1906