# 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 21:44:24 +0100 (MET)

Dear Colleages;
I would like to calculate the following indices of reactivity for some
phenolic derivatives using AM1 or PM3:
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 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
HyperChem 3.0 (Windows 3.1). I would be most grateful if someone could
advise me, firstly, if it is possible to calculate the above indices of
reactivity via AM1 or PM3 using either MOPAC 6.0 and/or HyperChem 3.0.
If it is indeed possible to calculate these indices with the software
available to me, could you please explain how I go about doing so? (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: toukie ^at^ zui.unizh.ch
FAX-nr: ( ... +1) 261'56'83