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Berlin 2012 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 3: Bio- and Molecular Magnetism

MA 3.3: Vortrag

Montag, 26. März 2012, 10:00–10:15, EB 202

Spin densities in high-spin states of Mn(III) and Cu(II) tripelsalen model complexes — •Stefan Leiding1, Dirk Andrae2, Andrei Postnikov3, and Jürgen Schnack11Universität Bielefeld — 2Freie Universität Berlin — 3Université de Lorraine, Metz, France

In order to investigate geometric and electronic effects on the ferromagnetic coupling via the spin-polarization mechanism [1], we study heptanuclear complexes related to molecular magnets like [{(talent-Bu2){MnIII(solv)n}3}2{FeIII(CN)6}]3+ [2] and their fragments with Kohn-Sham density functional theory. Conjugated double bonds in these complexes affect the magnetic properties, like the spin polarization, mainly due to the switch in sequence of highest occupied molecular orbitals corresponding to two spin components. In order to identify, in each case, the state with the lowest energy, we carefully studied the effect of imposing, and lifting, the symmetry constraints specific to the molecular fragment in question onto the molecular orbitals.

[1] J. Cano, E. Ruiz, S. Alvarez, M. Verdaguer, Comments Inorg. Chem. 20 (1998) 27; [2] T. Glaser, M. Heidemeier, E. Krickemeyer, H. Bögge, A. Stammler, R. Fröhlich, E. Bill, J. Schnack, Inorg. Chem. 48 (2009) 607.

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