Subject: MM calculation of the stacking structures

From: "Michael G. Razumov" <[email-masked]>
Date: Wed, 10 May 2000 14:43:45 +0300

Dear CCLers!

Could anybody help me with a problem, concerning MM calculation of the
stacking structures?

I have (theoretically) two plane aromatic structures (Ni(II)
phtalocyaninates), one above another, bound with each other between benzene
rings by some flexible carbon chains.

The question is: will the planes come off each other if the length of these
chains is long enough? Or will they fix at some distance from each other?

For example, calculating these systems with standard molecular mechanics
with electrostatic interactions turned off, one will result in two planes at
distance about sum of van-der-Waals radii (C-C) as there is a minimum of
this function here.

_Is there any physical sense of such structure?_ Maybe, pi-pi interaction
should be also taken into account?

Probably, I need to turn on electrostatic interactions? If so, were from to
take partial atomic charges?

Thank you all for attention and for the help in advance.

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Michael G. Razumov,  Postgraduate Student of
Kurnakov Institute of General and Inorganic Chemistry
and Lomonosov Moscow State University
E-Mail: [email-masked]  [email-masked]
ICQ UIN: 25169010