title: 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 O2-.
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.
authors.affiliation: Laboratoire de Chimie Bioorganique et Bioinorganique, UMR 8124, Institut de Chimie Moléculaire d'Orsay, Université Paris-Sud, 91405 Orsay, France.
authors.forename: Rosa
authors.initials: R
authors.lastname: Carrasco
authors.forename: Irène
authors.initials: I
authors.lastname: Morgenstern-Badaraua
authors.forename: Joan
authors.initials: J
authors.lastname: Cano