Subject: stable and unstable complexes

From: Roger Attias <[email-masked]>
Date: Tue, 26 Nov 2002 11:42:10 -0800

Dear all,

I am comparing two Ni complexes:

-complex A: tetrahedric, 4- coordinated, which could not be crystallized.

-complex B : pyramidal, 5-coordinated (with an additional water molecule),
which can be crystalized.

In other related structures, we find 4- as well as 5- coordinated crystals.

Using these 4 and 5 coordinated crystals, together with molecular dynamics
on A and B models,  I measure different geometrical parameters (related
to bonded and non bonded energy) in order to analyze the differences in
behaviour of A and B.

I would appreciate references of papers dealing with this kind of studies
... or further refinements.

Thanks

Roger

* Dr. Roger ATTIAS

* Universite Rene Descartes

* 45 Rue des Saints Peres 75006 Paris (France)

* E-mail:[email-masked]