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

用于研究选定聚合物结构片段的 NMR 参数从头计算 (Q05)

• 批准号: 283791993
• 金额: --
• 依托单位: Abteilung für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2016
• 资助国家: 德国
• 起止时间: 2015-12-31 至 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/283791993?language=en
• 关键词: Ab; Initio; Computation; NMR; Parameters

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.

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。