Subject: electrophilic substitution

From: [email-masked] (Ida N. L. Ma)
Date: Wed, 27 Nov 1996 04:37:59 -0500 (EST)

Dear CCL list member,

        I have been looking at elementary electrophilic substitution
reactions in substituted benzene i.e. "meta", "ortho,para" directing
effects with various substituents.

         I have tried to correlate these directioning effect using HOMO,
LUMO, atomic charges (Mulliken and natural pop. analysis) and electrostatic
potentials of the reactant with AM1 and HF/STO-3G* and I thought these are
reasonable properties to look at.  However, the correlation works sometime
but not all the time and I have not been able to sort out the problem yet.

        Has anyone on the list have any experience with such calculations
or can point me to a useful reference?

yours sincerely,
Ida N. L. Ma

Dr. Ida N. L. Ma
Dept. of App. Bio. and Chem. Tech.
Hong Kong Polytechnic University
Hung Hom, Hong Kong.
Tel:    (852)-27665620
FAX:    (852)-23649932
Email:  [email-masked]