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A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II |
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| Authors: | Dimitrios A Pantazis Dr Maylis Orio Dr Taras Petrenko Dr Samir Zein Dr Eckhard Bill Dr Wolfgang Lubitz Dr Johannes Messinger Prof Frank Neese Prof |
| Institution: | 1. Lehrstuhl für Theoretische Chemie, Universit?t Bonn, Wegelerstrasse 12, 53115 Bonn (Germany), Fax: (+49)?228‐739064;2. Max‐Planck‐Institut für Bioanorganische Chemie, Stiftstrasse 34–36, 45470 Mülheim an der Ruhr (Germany);3. Department of Chemistry, Ume? University, Linnaeus v?g 10, 90187 Ume? (Sweden) |
| Abstract: | Broken‐symmetry DFT calculations on transition‐metal clusters with more than two centers allow the hyperfine coupling constants to be extracted. Application of the proposed theoretical scheme to a tetranuclear manganese complex that models the S2 state of the oxygen‐evolving complex of photosystem II yields hyperfine parameters that can be directly compared with experimental data. The picture shows the metal–oxo core of the model and the following parameters; exchange coupling constant Jij, the expectation value of the site‐spin operator  , and the isotropic hyperfine coupling  parameters.  |
| Keywords: | cluster compounds density functional calculations magnetic properties manganese |