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

点击翻译按钮获取中文摘要

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.