Subject: MOPAC calcn. of some reactivity indices

From: "Hr. Dr. S. Shapiro" <[email-masked]>
Date: Wed, 13 Jul 1994 21:44:24 +0100 (MET)

Dear Colleages;

     I would like to calculate the following indices of reactivity for some
phenolic derivatives using AM1 or PM3:

          Sum of electrophilic superdelocalisabilities, Si(E)
          Sum of nucleophilic superdelocalisabilities, Si(N)
          pi-electron densities on oxygen, qo
          Sum of pi-electron charges, |Qi|

I have a reference giving these values for phenol using a simple HMO method:

          Sum of Si(E) = 6.33502
          Sum of Si(N) = 4.85500
          qo = 1.94002
          Sum of |Qi| = 0.21862

The software I have at my disposal is a DOS version of MOPAC 6.0 and
HyperChem 3.0 (Windows 3.1).  I would be most grateful if someone could
advise me, firstly, if it is possible to calculate the above indices of
reactivity via AM1 or PM3 using either MOPAC 6.0 and/or HyperChem 3.0.
If it is indeed possible to calculate these indices with the software
available to me, could you please explain how I go about doing so?  (The
more explicit, the better.)

     Thanks to all responders in advance!

Sincerely,

S. Shapiro
Institut fuer orale Mikrobiologie
Zentrum fuer Zahn-, Mund- und Kieferheilkunde der Universitaet Zuerich
Plattenstrasse 11
Postfach
CH-8028 Zuerich, Switzerland

Internet: [email-masked]
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