Subject: Re: charge distribution calculation in quaternary ammonium salts

From: "Edmund Ndip" <[email-masked]>
Date: Tue, 1 Jan 1980 06:27:39 -0800

Hi all:

I am doing some calculations on charges and conformational changes in
quaternary ammonium salts.  I have tried to find references of any kind -
theoretical studies, modeling, molecular mechanics, ab initio, semi
empirical and the like.  I just haven't found anything.  Has anybody done
anything in this area?  Does anybody know of computational studies of any
kind on quaternary ammonium salts?  Include MM / MD calculations or
references of any kind.  Please send them to me directly at either:  
[email-masked] or 
	[email-masked].  
I will summarize to the list any replies received.

A second area of interest is theoretical studies of hyperpolarizabilities
and non linear optical properties of azobenzenes and polymers.  I need
information on programs used - freeware or relatively inexpensive software
for Powermacs and PC's; benchmark references, and conformational analysis.

My need for information in both these areas is urgent.  Thanks to all in
advance for the assistance.

Sincerely

Edmund Moses N. Ndip, Ph.D.
Assistant Professor of Chemistry
Chemistry Department
School of Science
Hampton University
Hampton, VA 23668