Subject: summary: Pi stacking -systems

From: Michael Braeuer <[email-masked]>
Date: Fri, 1 Aug 97 14:41:10 METDST

Hi,

a couple of weeks ago I asked about quantum mechanical methods which
can be used to model Pi-stacking systems. Here comes the summary.

A similar question was before on the list, a summary can be found in the archive
 ---> 21/07/95.

Thanks to all who responded

Micha

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>From [email-masked] Thu Jul  3 14:59 MET 1997

You need to contact Jiri Sponer [email-masked] I believe he can
help .

David R. Langley

-- 
David R. Langley

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>From [email-masked] Thu Jul  3 15:25 MET 1997

hi micha,

schau mal in die dissertation von Stefan Brode, AG Ahlrichs in Karlsruhe oder ind
dessen publikationen. die besten resultate wurden meines erachtens auf
mp2 mit sehr grossen basissaetzen erhalten. 
dft geht meiner meinung nach dort nicht, da dispersionswechselwirkungen nicht
mitberuecksichtigt werden.

gruss

marc
 
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>From [email-masked] Thu Jul  3 14:41 MET 1997

Michael,
	I can tell you that semi-empirical methods do not show attraction between
aromatic rings, bu ab initio methods, such as HF or DFT, do show
attraction.  We are doing some of these calculations, but we have not yet
published in this area.
	Ned

>From [email-masked] Thu Jul  3 21:00 MET 1997

Michael,
	I have not experimented much with different basis sets, but the effect is
not much different using HF/6-31G* or MP2/6-31G*.  I had no luck at all
seeing any attraction between, for example, nitrobenzenae and toluene using
AM1 or PM3 and a   minimal basis set (3-21G).  I did not try CI, but I
agree that is would be a good idea.
	Ned

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--
Michael Braeuer
PhD Student               E-mail: [email-masked]
IOMC FSU Jena             Tel:     ++49/3641/635599
Humboldtstrasse 10        Fax:     ++49/3641/636655
07743 Jena
Germany