Subject: redox potentials

From: Paul F Heelis <[email-masked]>
Date: Fri, 23 Sep 94 16:24:30 GMT

Dear Netters,
I am measuring one-electron reduction potentials of quinones.
I would like to correlate the results from a series of quinones
with some calcs using mopac. 
The system is therefore:-
Q + e- + H+ ----------> QH. (neutral radical)

what is the best approach?  
 I am using Chem-x on a MAC Quadra, which has MOPAC 6.43.

I would really appreciate any help you can give.

Paul Heelis
North East Wales Institute
UK

[email-masked]

---

From: "Dr. Chris L. Waller" <[email-masked]>
Date: Fri, 23 Sep 1994 13:05:35 -0400 (EDT)

Some hopefully helpful refs:

Luke and Loew Int. J. Quantum Chem. Symp. 12, 99 (1986)

Luke et al. JACS 109, 1307 (1987)

Luke et al. JACS 110, 3396 (1988)

and last but not least...

Waller and McKinney J. Comp. Chem. 14, 1575 (1993)

CW

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