Hi all.
I am studying interaction between Fe (II) ion and few halogenated gas molecules using DFT. I find that low spin state of Fe(II) shows strong absorbance, that is they interact but in case of high spin state for same charge there is no interaction between the two. Why does the gas molecule drift away from metal ion at high spin state?
Ps: the electrophilicity index is found to be pretty high to gain electrons but still no interactions.
Thank you
Arup Sarkar
Maybe the halogenated molecule acting as a donor and it is donating it's lone pair to the low spin Fe(II) dx2-y2/dz2 orbitals which are vacant. While in case of high spin Fe(II) there is no vacant orbital available for accepting the lone pair electrons from the halogenated species.
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