# 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 |