Charge transfers influence on the spin ground state of manganese and iron superoxide dismutases: a DFT study on a model of the reduced active site interacting with O 2 2
msra(2003)
Abstract
From DFT and time-dependent DFT calculations on Mn(II)SOD and Fe(II)SOD active site models interacting with O2- we have determined that metal-to-ligand charge transfers stabilise the S = 2 and S = 5/2 spin states as ground spin states for the [Mn(II)SOD-02-] and [Fe(II)SOD-O2-] model complexes, respectively. These charge transfers are ruled by the electronic configuration of the metal ion, and they can be determinant in the catalysis reaction.
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