Subject: pi stacking interactions

From: Ohyun Kwon <[email-masked]>
Date: Thu, 07 May 1998 01:03:58 -0500

Dear CCL's;
Is anybody who has some experiences or knoledges on the theoretical
calculations of pi stacking interactions? I am now calculating this
interactions for conjugated polymer system using AM1 method but the
results seems to be a little bit doubtable. I would greatly appreciate
it if anybody give me some advices on this matter.
I am looking forward to haring from you soon.

Ohyun Kwon
Department of Chemistry
Auburn University
Auburn, AL 36849

email) [email-masked]

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From: <[email-masked]>
Date: Thu, 7 May 1998 10:07:43 +0200 (DFT)

There have been a number of theoretical investigations  on pi-stacking,
at various levels of approximation.  You can look at the work of Hobza,
Selzle and Schlag, J. Chem. Phys. 1990, 93, 5893;  J. Phys. Chem. 1993,
97, 3937; J. Am. Chem. Soc. 1994, 116, 3500; Chem. Rev. 1994, 94, 1767.
Those essentially  cover ab initio studies of the benzene dimer.  Worth
looking at is the paper of  Karlstrom et al.,  J. Am. Chem. Soc.  1983,
105, 3777. More recently,  the work of Jaffe and Smith,  J. Chem. Phys.
1996, 105, 2780, and J. Phys. Chem., 100, 9624  presents  benchmark  QM
calculations for that system.

On the statistical simulation side, the work of Linse, J. Am. Chem. Soc
1990, 114, 1744; 1992, 114, 4366; 1993, 115, 8793  is an important one.
Equally interesting  is the paper  of  Jorgensen and Severance,  J. Am.
Chem. Soc. 1990, 112, 4768,  on the orientational averaged potential of 
mean force of the benzene dimer.  Very recently, we reinvestigated this
problem at the QM and MM levels of approximation. Chipot et al., J. Am.
Chem. Soc. 1996, 118, 11217.

Best wishes,

Chris
_______________________________________________________________________

Chris Chipot, Ph.D.                  
Laboratoire de Chimie Theorique          Phone:      (33) 3-83-91-25-96
U.M.R. C.N.R.S. No 7565                  Fax:        (33) 3-83-91-25-30
Universite Henri Poincare - Nancy I       
B.P. 239
54506 Vandoeuvre-les-Nancy Cedex         E-mail: [email-masked]

`The light shines through the darkness
 and the darkness has not overcome it'
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