From owner-chemistry -x- at -x- ccl.net Fri Nov 21 09:17:00 2008
From: "Ionescu Sorana sorana/./gw-chimie.math.unibuc.ro" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: ECD
Message-Id: <-38129-081121073024-29116-XFmqvb1kHyxRkJjJwGaucQ*server.ccl.net>
X-Original-From: Ionescu Sorana <sorana**gw-chimie.math.unibuc.ro>
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Date: Fri, 21 Nov 2008 12:53:27 +0200 (EET)
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Sent to CCL by: Ionescu Sorana [sorana- -gw-chimie.math.unibuc.ro]

hi all,
i have a question relative to the ecd calculation in gaussian. is it 
possible to calculate also an induced cd spectrum of a host-guest complex 
between, for instance, an achiral ligand and a cyclodextrin? i am 
interested whether the calculated ecd spectrum of the complex at its 
optimised geometry is indeed the real induced cd spectrum or not. and if 
not, which would the procedure be.
thanks a lot!
cheers,

sorana


-- 
Dr. Sorana IONESCU

Assistant Professor
Department of Physical Chemistry
University of Bucharest
Bd. Regina Elisabeta 4-12,
030018 Bucharest, Romania
Phone: (+)40.21.314.35.08/room 2173
Fax: (+)40.21.315.92.49
e-mail: sorana__gw-chimie.math.unibuc.ro;
        sorana__icf.ro
http://gw-chimie.math.unibuc.ro