Quantum chemical studies of electronic structure and magnetic properties: Zero-field splittings and paramagnetic NMR chemical shifts in molecular magnetism

电子结构和磁性的量子化学研究：分子磁性中的零场分裂和顺磁 NMR 化学位移

• 批准号: 5429816
• 负责人: Professor Dr. Martin Kaupp
• 金额: --
• 依托单位: Arbeitsgruppe Theoretische Chemie - Quantenchemie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2004
• 资助国家: 德国
• 起止时间: 2003-12-31 至 2008-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5429816?language=en
• 关键词: Quantum; chemical; studies; electronic; structure

A density functional approach for the calculation of magnetic anisotropies (zero-field splitting tensors) will be developed, based on the two-component relativistic Douglas-Kroll Hamiltonian. This method, and a one-component second-order perturbation theoretical approach developed separately, will be validated on suitable model systems and applied to selected transition metal complexes and high-spin main group systems of interest in the context of molecular magnetism. In collaboration with the group of Köhler et al., efforts will be made to calculate the ligand NMR chemical shifts of paramagnetic transition metal complexes by first-principles quantum chemical methods that incorporate all relevant terms. In addition, further EPR parameters of relevant compounds will be studied in collaboration with experimental groups.

将根据双分量相对论道格拉斯-克罗尔哈密顿量，发展一种计算磁各向异性（零场分裂张量）的密度泛函方法。这种方法，和一个单独开发的单组分二阶微扰理论方法，将在合适的模型系统上进行验证，并应用于选定的过渡金属络合物和高自旋主族系统的分子磁性的背景下的利益。与Köhler等人的小组合作，将努力通过引入所有相关项的第一原理量子化学方法来计算顺磁性过渡金属络合物的配体NMR化学位移。此外，还将与实验组合作研究相关化合物的EPR参数。