Magnetic Circular Dichroism and Theoretical Studies in Molecular Magnetism

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The proposal describes a collaborative effort of the groups of Eckhard Bill and Frank Neese with the groups of Prof. Wieghardt and Prof. Chaudhuri at the Max-Planck Institut für Strahlenchemie in Mülheim to further the understanding of molecular magnetism. Specific aims of the project are: (a) To develop magnetic circular dichroism (MCD) of spin coupled systems into a major research tool in molecular magnetism without limitations of competing zero-field splittings (ZFSs) and exchange couplings. Experimental studies will be focused on two- and three-spin systems taken from a series of square planar [MII(L·-)2] complexes with M = Cu(II), Co(II) and where L·- is a anionic ligand radical and secondly a series of structurally homologous Cr(III)Ni(II) heterodinuclear complexes with known structures and magnetic behavior, (b) to develop predictive computational protocols for the ab initio calculation of exchange coupling constants and (c) to improve the methods for the prediction of spin-Hamilton (SH) parameters in transition metal complexes, with emphasis on the ZFS, the understanding of which is crucial for the design of new magnetic materials.