Issue 3, 2003
From the journal:

Chemical Communications

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−†

Rosa Carrasco,a   Irène Morgenstern-Badaraua  and  Joan Cano*b  

* Corresponding authors

a Laboratoire de Chimie Bioorganique et Bioinorganique, UMR 8124, Institut de Chimie Moléculaire d′Orsay, Université Paris-Sud, Orsay, France

b Laboratoire de Chimie Inorganique, UMR 8613, Institut de Chimie Moléculaire d′Orsay, Université Paris-Sud, Orsay, France
E-mail: jocano@icmo.u-psud.fr

Abstract

From DFT and time-dependent DFT calculations on MnIISOD and FeIISOD 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 [MnIISOD-O2−] and [FeIISOD-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.

Graphical abstract: 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−

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Article information

DOI
https://doi.org/10.1039/B211427E
Article type
Communication
Submitted
19 Nov 2002
Accepted
24 Dec 2002
First published
15 Jan 2003

Chem. Commun., 2003, 436-437

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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−

R. Carrasco, I. Morgenstern-Badarau and J. Cano, Chem. Commun., 2003, 436 DOI: 10.1039/B211427E

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