From toukie ^%at%^ zui.unizh.ch  Wed Jul 13 15:57:50 1994
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Date: Wed, 13 Jul 1994 21:44:18 +0100 (MET)
From: "Hr. Dr. S. Shapiro" <toukie ":at:" zui.unizh.ch>
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To: chemistry _-at-_)ccl.net, toukie _-at-_)zui.unizh.ch
Subject: MOPAC calcn. of some reactivity indices


Dear Colleagues;

     I would like to calculate the following indices of reactivity for some
phenolic derivatives:

          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 in which the above indices were calculated for phenol
using a simple HMO method, with the following results:

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