From egelndip -8 at 8- series2000.com Sat Mar 22 00:30:57 1997 Received: from virtual.itribe.net for egelndip ^%at%^ series2000.com by www.ccl.net (8.8.3/950822.1) id AAA03777; Sat, 22 Mar 1997 00:13:55 -0500 (EST) Received: from egelndip (Valued-Dialup-Customer35.series2000.com [205.242.68.35]) by virtual.itribe.net (8.8.5/8.6.12) with ESMTP id AAA22820 for ; Sat, 22 Mar 1997 00:15:08 -0500 (EST) Message-Id: <199703220515.AAA22820[ AT ]virtual.itribe.net> From: "Edmund Ndip" To: Subject: Re: charge distribution calculation in quaternary ammonium salts Date: Tue, 1 Jan 1980 06:27:39 -0800 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit 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: edmund%!at!%chem1.chem.hamptonu.edu or egelndip {*at*} series2000.com. 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