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Re^4: Orbitals sorting with firefly


Dear Alex,
Your help is really appreciated but I would avoid overuse of your kindness. It would be great (and I hope sufficient) if you just briefly point me to things that are likely not OK (say like above – “you are trying to use iorder/jorder directives for purpose they are not designed for.”).
For O-O distance ~1.5A (beginning of the reaction), Fe is +2 planar ion, 3d6, singlet. As the reaction proceeds and O-O bond tend to break, the Fe becomes 3d4,4s2, 4p1+4p1, triplet (FeIV=O molecule). I don’t know of how exactly the state is obtained. It is known however that at the first stage a cofactor is donating its electron to activate O2. Again there are no details of how exactly it happens but it’s believed that 1 electron is sufficient. Besides, the cofactor is immersed deeply into protein body and its geometry is significantly constrained.
P.S. My goal is to identify cofactor that would increase efficiency of oxidation (i.e. mostly interested in oxygen activation stage).
Thanks a lot!

On Tue Sep 30 '14 0:14am, Alex Granovsky wrote
>Dear alex,

>I will try to help you. Meanwhile, I have a question to you.
>What is the expected multiplicity of Fe in this fragment?


>Alex Granovsky
>On Sun Sep 28 '14 2:08am, alex wrote

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