Subject: MOPAC Calc'n of reactivity indices

From: <[email-masked]>
Date: Mon, 11 Jul 1994 22:33:38 +0100 (MEST)

Dear Colleagues;

     I would like to calculate some indices of reactivity for phenolic com-
pounds:

          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 to the calculatio of these indices 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 a
Windows version of HyperChem 3.0.  I would like to know, firstly, if it is pos-
sible to calculate the above indices using these programmes with AM1 or PM3
parameterisations.  If it is indeed possible to do these calculations with
these programmes, please give details how to do 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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