Magnetic Circular Dichroism and Theoretical Studies in Molecular Magnetism

该提案描述了Eckhard Bill和Frank Neese小组与位于德国<s:1>海姆市的马克斯-普朗克研究所（Max-Planck institute fr Strahlenchemie）的Wieghardt教授和Chaudhuri教授小组为进一步了解分子磁性而进行的合作努力。该项目的具体目标是：(a)发展自旋耦合系统的磁圆二色性（MCD），使其成为分子磁学的主要研究工具，而不受竞争的零场分裂（zfs）和交换耦合的限制。实验研究将集中在两自旋和三自旋系统上，这些系统取自一系列方形平面[MII(L·-)2]配合物，其中M = Cu(II), Co(II)，其中L·-是阴离子配体自由基，其次是一系列结构同源的Cr(III)Ni（II）异双核配合物，具有已知的结构和磁性行为。(b)开发用于从头计算交换耦合常数的预测计算协议；(c)改进过渡金属配合物中自旋-汉密尔顿（SH）参数的预测方法，重点是ZFS，对其的理解对新磁性材料的设计至关重要。

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.