What is the correct spin multiplicity of Co2+ cation in a QM simulation?

04 April 2016 1 4K Report

My system consists of a hydroxide anion coordinated between two divalent cations (Zn2+ or Co2+) and two negatively charged amino acids.

I think that the charge and multiplicity for the Zinc system should be +1, 1

and the charge and multiplicity for the Cobalt system should be +1, 7

+1, 1 seems to work for the zinc system, but I have lots of problems with the cobalt system (+1, 7)

As I understand it Co2+ has three unpaired electrons resulting in a spin multiplicity of 2(1/2(6))+1 = 7 for the system. Could this be wrong?

Noha Omer

2s+1= a spin multiplicity

3 unpaired electron hence S= 1/2 +1/2+ 1/2=3/ 2

2(3/ 2) + 1=4

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