From owner-chemistry "-at-" ccl.net Sat Dec  9 22:03:00 2017
From: "Mohamed E. A. Safy m.safy*o*compchem.net" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: Enantiomeric excess via Conformational analysis
Message-Id: <-53085-171209160819-14957-1OJ8AHXBIOjY3PD3wpkX6Q(0)server.ccl.net>
X-Original-From: "Mohamed E. A. Safy" <m.safy- -compchem.net>
Date: Sat, 9 Dec 2017 16:08:17 -0500


Sent to CCL by: "Mohamed E. A. Safy" [m.safy{=}compchem.net]
Dear CCL community
In one of our running projects, we are working in a collaboration with 
organic chemists. They asked us to perform calculations on enantiomeric 
excess of a molecule.
According to the transition state theory, the calculations should be run on 
the transition states to predict the enantiomeric excess. This is because 
the R- and S- enantiomers are equal in energy.
Indeed, if we searched for the most stable conformation for each of R- and 
S-enantiomers using conformational analysis technique, we will find that 
the most stable conformation of R- and S- enantiomers are not identical in 
energy. Moreover, if we used the most stable energy in Boltzmann 
population, we will get %population in agreement with %ee (enantiomer 
excess).
So, we were wondering if this approach of conformational analysis followed 
by Boltzmann calculation would be a good approach to predict the %ee? If 
yes, so is there any reference would support our approach? 
Any comment would be highly appreciated.
Have a nice day
M. Safy