Redox-responsive Alignment Media for the de novo structure elucidation of organic compounds via NMR Spectroscopy

本项目将建立一种氧化还原响应的定位介质，用于通过核磁共振光谱分析有机化合物的结构。在侧链上带有二茂铁基团的多肽基聚合物将被用作取向介质。通过化学氧化该多肽，将获得模型分析物的残余偶极偶联的多个数据集，并将评估其对现代从头结构解析方法的适用性。二茂铁离子的氧化首先是化学的，然后是电的。取向特性和二茂铁与二茂铁之比的控制对作为取向介质的应用具有特别的意义。氧化态和聚合物构象的表征将通过各种光谱方法（NMR, UV/Vis, Mößbauer， CD）来完成。

In this project, a redox-responsive alignment medium shall be established for application in the structure elucidation of organic compounds via NMR spectroscopy. A polypeptide-based polymer with ferrocene groups in the side chains will be used as alignment medium. By chemical oxidation of this polypeptide, multiple data sets of residual dipolar couplings of a model analyte shall be obtained and their suitability for modern methods of de novo structure elucidation will be assessed. The oxidation to ferrocenium ions will first be done chemically and later electrically. The orientational properties and the control of the ferrocene to ferrocenium ratio are of particular interest for the application as an alignment medium. The characterization of the oxidation state and the resulting polymer conformation will be done via various spectroscopic methods (NMR, UV/Vis, Mößbauer, CD).