Subject: MOPAC calcn. of reactivity indices

From: "Hr. Dr. S. Shapiro" <[email-masked]>
Date: Wed, 13 Jul 1994 21:44:35 +0100 (MET)

Dear Colleagues;

     I would like to perform AM1 or PM3 calculations of the following
indices of reactivity for some phenolic compounds:

          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 calculated 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 Hyper-
Chem 3.0 for Windows.  I would like to know, firstly, if AM1 or PM3 calcu-
lations of these indices of reactivity can be done using this software.  If
these calculations can indeed be done, then I would be most grateful if
someone could explain in detail how to go about performing them.  (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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