Subject: Computational Chiral Chromatography

From: "Chan Kyung Kim" <[email-masked]>
Date: Thu, 25 Jul 2002 17:32:41 +0900

Dear Computational Chemists:
 
    One of the Ph. D. student in my department asked me if it is possible
to do computational study on the chiral chromatography. He wanted to
know the separability of R,S isomers with fixed stationary phases. I
found that "Molecular Mechanics across Chemistry" has a section on this
topic. It reads "With the center of mass for the analyte determined in
terms of r, theta, pi there are three degrees of freedom left for a rigid
analyte. These degrees of freedom are described in terms of three Euler
angles of rotation. Lipkowitz et al. established a grid of theta and pi
angles, varied r to minimize van der Waals contacts, and evaluated the
intermolecular energy over a set of 1020 Euler angles. The set of 1020
configurations were....."
 
   I think there might be some program available to do this kind of
works. Would you please tell me where I can get such programs or
information?
 
   He also wants to know if this kind of computational studies can be
done in mixed solvents environment. I would like to hear your opinion.
 
    Thank you for your time.
 
With best wishes,
 
Chan. 
===============================================================================

Prof. Chan Kyung Kim
Department of Chemistry
Inha University
Inchon, 402-751, Korea
(Tel) +82-32-860-7684
(Fax) +82-32-867-5604
(email) [email-masked]