# CCL:G: ECD

*From*: Ionescu Sorana <sorana**gw-chimie.math.unibuc.ro>
*Subject*: CCL:G: ECD
*Date*: Fri, 21 Nov 2008 12:53:27 +0200 (EET)

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