CCL:G: Antiferromagentism of dinulear transition metal complexes

Dear All

Thanks for  Adam Johannes for his useful reply. I have been optimized two types of dinuclear cobalt complexes with different spin states (singlet, triplet, quintet and septet). For one complex, I find the septet state has the lowest energy. While for the other complex I found the singlet spin state has the lowest energy. May questions are:

(i) should I calculate the singlet broken asymmetry?
(ii) What is the recipe to calculate  broken asymmetry?

Thanks in advance,
Sayed

--- On Thu, 11/4/10, Johannes Johansson johjo76*_*gmail.com <owner-chemistry..ccl.net> wrote:

From: Johannes Johansson johjo76*_*gmail.com <owner-chemistry..ccl.net>
Subject: CCL:G: Antiferromagentism of dinulear transition metal complexes
To: "Mesa, Sayed " <elsayed.elmes..yahoo.com>
Date: Thursday, November 4, 2010, 3:18 PM

Dear Sayed,

please see the following discussion in the CCL archive:

For further reference:
Adam Johannes Johansson, Holger Noack, Per E. M. Siegbahn, Genqiang Xue and Lawrence Que Jr.
Dalton Trans., 2009, 6741-6750

DOI: 10.1039/B907263B
Best regards / Johannes
-- 
Adam Johannes Johansson
Ph.D., M.Sc.
Division of Physical Chemistry
KTH (Royal Institute of Technology)
Teknikringen 36
SE-100 44 Stockholm
Sweden
Office: 087908217





2010/11/2 Sayed Mesa elsayed.elmes-,-yahoo.com <owner-chemistry[-]ccl.net>

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



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