# CCL:G: Antiferromagentism of dinulear transition metal complexes

*From*: "Sayed Mesa" <elsayed.elmes##yahoo.com>
*Subject*: CCL:G: Antiferromagentism of dinulear transition metal
complexes
*Date*: Tue, 2 Nov 2010 15:49:25 -0400

Sent to CCL by: "Sayed Mesa" [elsayed.elmes{:}yahoo.com]
Dear All:
I have measured the magnetism of some dinulear transition metal complexes, where
transition metals are Co2+, Ni2+ & Cu2+. Some complexes shows strong
antiferromagentism and some others shows weak antiferromagentism while the
remaining are ferromagentic.
I would like to optimize the geometries of these complexes with DFT (Gaussian),
but I am confused how can I define the spin of the dinuclear complexs. By the
way, the total number of eletrons of complexes is even in all cases.
I know that diCobalet complex may have spin state of 1, 3, 5 or 7, while diNikel
complex have have spin states 1, 3 or 5. For dicopper, the spin state may have 1
or 3.
My question: Should I optimize the geometries of all probabilities of spin
states and then choose the lowest energy among them. This scenario is valid?
Thanks in advance,
Sayed