MOPAC calcn. of some reactivity indices

From: "Hr. Dr. S. Shapiro" <toukie ( ( at ) ) zui.unizh.ch>
Subject: MOPAC calcn. of some reactivity indices
Date: Wed, 13 Jul 1994 21:44:18 +0100 (MET)

 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 |