From owner-chemistry@ccl.net Wed Nov 10 14:12:00 2010
From: "Michael Dimitrov mich.dimitrov^^gmail.com" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL: Separation of steric and electronic effects
Message-Id: <-43128-101110140832-4997-k8H7I556PnWddTvRqKS7pQ]*[server.ccl.net>
X-Original-From: Michael Dimitrov <mich.dimitrov a gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Wed, 10 Nov 2010 22:08:22 +0300
MIME-Version: 1.0


Sent to CCL by: Michael Dimitrov [mich.dimitrov,+,gmail.com]
Hi,

I am interested in the procedure of computational separation of steric
and electronic effects as described in Scheme 3 of the article Eur. J.
Inorg. Chem. 2007, 5390 ( http://dx.doi.org/10.1002/ejic.200700850 )

I doubt if  B3LYP level is good enough to take into account steric and
electronic factors? Perhaps it would be better to use MP2, CCSD or
another density functional for accurate description of both steric and
electronic factors?

Best regards,
Michael Dimitrov.