Subject: Re: CCL:redox potentials from HOMO/LUMO

From: [email-masked]
Date: Thu, 18 May 1995 16:30:06 -0400

Calibrations were done in the parameterisations of MNDO, AM1, and PM3 on IP's
via Koopmans' theorem .  C.I. does not back-influence the Homo and Lumo...
in that they are used directli in the C.I. calculation...

Regards,

John

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John M. McKelvey   email: [email-masked]
Computational Science Laboratory phone: (716) 477-3335
2nd Floor, Bldg 83, RL
Eastman Kodak Company   
Rochester, NY 14650-2216

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From: Gerd Thys <[email-masked]>
Date: Fri, 19 May 1995 08:57:45 +0200 (MET DST)

Dear Iain,

I think I have some interesting references for you...

H.S. Rzepa, G.A. Suner, J.Chem.Soc.Chem.Commun. (1993), 1743-1744

R.O. Loutfy, I.W.J. Still, M. Thompson, T.S. Leong, Can.J.Chem. 57 
(1979), 638-644

S. Sen, N. Celebi, L. Turker, A.M. Onal, Bull.Soc.Chim.Belg. 102 (1993), 
583-587

The first one is mainly dealing with calculation of Redox-potentials, 
using semi-empirical methods (MNDO, AM1, PM3) and a solvatation model (COSMO)

The second reference is about comparison of measured IP en Eox...

The article by Sen et al compares calculated IP (by means of 
Huckel-theory) with measured Eox.

I'm working on this one myself, comparing PM3-calculated IP with measured 
oxidation potentials... I don't think using CI is really necessary, 
especially if your main goal is to look at a trend in the relation IP-Eox.

I think it's more important to have a good solvatation model if you want 
to calculate this relationship.

If you want some more information on how we do it, feel free to contact me.

Best regards,

Gerd 

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Gerd Thys                        Ph.D. Student
Structural Chemistry Group
University of Antwerp (UIA)
Universiteitsplein 1             E-mail: [email-masked]
B-2610 Wilrijk                   URL: http://www.uia.ac.be/u/thys/index.html
BELGIUM 
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