Magnetic Circular Dichroism and Theoretical Studies in Molecular Magnetism

磁圆二色性与分子磁学理论研究

• 批准号: 5368203
• 负责人: Privatdozent Dr. Eckhard Bill (†)
• 金额: --
• 依托单位: Max-Planck-Institut für Kohlenforschung
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2002
• 资助国家: 德国
• 起止时间: 2001-12-31 至 2008-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5368203?language=en
• 关键词: Magnetic; Circular; Dichroism; Theoretical; Studies

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.

该提案描述了埃克哈德·比尔和弗兰克·尼斯的团队与Mülheim的Max-Planck Institut für StrahlenChemie的Wieghardt教授和Chaudhuri教授的合作努力，以加深对分子磁性的理解。该项目的具体目标是：(A)将自旋耦合系统的磁圆二向色性(MCD)发展成为分子磁学的主要研究工具，而不受竞争零场分裂(ZFS)和交换耦合的限制。实验研究将集中于一系列正方形平面[MII(L·-)2]配合物的两自旋和三自旋体系，其中M=Cu(II)，Co(II)，其中L·-是阴离子配体，其次是一系列具有已知结构和磁性的结构相同的Cr(III)Ni(II)异双核配合物，(B)发展用于从头计算交换耦合常数的预测计算协议，以及(C)改进过渡金属配合物中自旋-哈密顿(SH)参数的预测方法，重点是ZFS，对它们的理解对于设计新的磁性材料是至关重要的。