Ab-Initio Computation of NMR Parameters for the Study of Selected Polymer Structural Fragments (Q05)

该项目的目的是对核磁共振参数进行量子化学计算，以解释金属聚合物、二维和三维聚合物和聚合物折叠、金属有机和共价有机骨架(MOF、COF)以及镧系化合物的结构确定领域的实验数据。计算方法应扩展到处理溶剂效应，并通过有效核势来解释相对论效应。此外，该方法还应进一步发展到顺磁系统，即开壳系统的核磁共振参数的计算。

Aim of the project is the quantum chemical computation of NMR parameters for the interpretation of experimental data in the area of structure determination of metallopolymers, two- and three-dimensional polymers and polymer folding, metal organic and covalent organic frameworks (MOFs, COFs) as well as lanthanoide compounds. The computational approach shall be extended to deal with solvent effects and to account for relativistic effects by means of effective core potentials. Moreover, the approach shall be developed further towards the computation of NMR parameters of paramagnetic, that is, open-shell systems.