From owner-chemistry /at\ccl.net Fri Jan 11 12:44:00 2013
From: "V Suresh Kumar N nvskumar123~!~gmail.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: correlation between Free energy and NBO data
Message-Id: <-48057-130111124203-25071-rFdwrv37CCmUMecNbYd9AQ,+,server.ccl.net>
X-Original-From: "V Suresh Kumar N" <nvskumar123|,|gmail.com>
Date: Fri, 11 Jan 2013 12:42:02 -0500


Sent to CCL by: "V Suresh Kumar N" [nvskumar123{}gmail.com]
Dear CCL subscribers,

I am studying conformational behavior of a tripeptide showing intramolecular H-bond interactions. I explored few set of conformations for it and rank of conformations based on free energy data is identified. Stabilization energy (E^(2)) of intramolecular interactions (NH...O) is determined using NBO program. Interestingly, these values are larger in the conformer which is less stable according to free energy data. 

Can any body help in explaining this. Why, the conformer showing strong intramolecular charger transfer interaction is not more stable conformer.

With thanks and regards,

Suresh