Broken-symmetry density functional approach has been applied to describe energy profiles of the O-O dissociation process in the dinuclear [(EDTAH)Fe(O2)Fe(EDTAH)]2- complex. The presence of two S=5/2 or S=2 spin iron centers gives rise to two structurally distinct spin-coupled states of the complex for which calculated net spin populations, Heisenberg coupling constants and MO analysis are compared in order to elucidate the O2 activation mechanism.
Spin interaction in dinuclear Fe/EDTA compounds
BELANZONI, Paola
2007
Abstract
Broken-symmetry density functional approach has been applied to describe energy profiles of the O-O dissociation process in the dinuclear [(EDTAH)Fe(O2)Fe(EDTAH)]2- complex. The presence of two S=5/2 or S=2 spin iron centers gives rise to two structurally distinct spin-coupled states of the complex for which calculated net spin populations, Heisenberg coupling constants and MO analysis are compared in order to elucidate the O2 activation mechanism.File in questo prodotto:
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