400 MHz solution NMR instrument

400 MHz 溶液核磁共振仪

• 批准号: 515891555
• 金额: --
• 依托单位: Universität Augsburg
• 依托单位国家: 德国
• 项目类别: Major Research Instrumentation
• 财政年份: 2023
• 资助国家: 德国
• 起止时间: 2022-12-31 至 无数据
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/515891555?language=en
• 关键词: 400; MHz; solution; NMR; instrument

We are applying for a high resolution solution NMR machine (at least 400 MHz) with independent 1H and 19F channels (observation and decoupling), with which as many as possible experiment combinations of the nuclei A{B} as well as A{B}{C} can be performed. In this context A represents the nuclei 1H, 2H, 13C, 15N, 19F, 31P and 195Pt, while for B and C the nuclei 1H and 19F are particularly important. In general, the machine should (within the limits of the funds available) be optimized to allow for as many as possible 2D-A/A- or A/B-experiment combinations to be performed at least for the nuclei 1H, 2H, 13C, 15N, 19F, 31P, where for B again the nuclei 1H or 19F are in the main focus. Deuterium is expected to not just serve as a lock signal but also to be an observable nucleus with little equipment effort. An easily manageable, stable low-temperature function down to at least -100 °C (more desirable: -120°C) is absolutely mandatory and should in the best case also be practicable for long-range measurements (e. g. over night). In the high-temperature range, measurements must be possible up to at least 150 °C. A sample changer is expected to allow for self-dependently doing standard experiments over night and over the weekend, and on this purpose should provide at least 24 sample positions. As a major focus, the machine will be used to examine the activation and fixation of small molecules such as methane by transition metal complexes in solution with the target, to describe and predict the type and strength of interaction by measurable control parameters supported by DFT calculations, so a rational optimization of the structure of adsorption materials for the storage as well as the molecular design of catalysts for the selective and efficient transformation in particular of methane (but also of other small molecules such as H2, N2, CO or CO2) will be possible. Also to accomplish the complete characterization of taylor-made ligands developed for MOF synthesis (again with the target to explore new materials for storage and catalysis on the basis of MOFs) the machine is essential for the applying scientists.

我们正在申请一台高分辨率的溶液核磁共振机(至少400 MHz)，具有独立的1H和19F通道(观察和去耦合)，利用它可以进行尽可能多的核A{B}和A{B}{C}的实验组合。在这种情况下，A代表核1H、2H、13C、15N、19F、31P和195PT，而对于B和C，核1H和19F特别重要。一般而言，应(在可用资金范围内)对机器进行优化，以允许至少对1H、2H、13C、15N、19F、31P核进行尽可能多的2D-A/A-或A/B实验组合，其中对于B，1H或19F核同样是主要焦点。预计氢不仅是一个锁定信号，而且还是一个几乎不需要设备努力就能观察到的原子核。一个易于管理、稳定的低至至少-100°C(更理想的是-120°C)的低温功能是绝对必需的，在最好的情况下也应该适用于远距离测量(例如夜间测量)。在高温范围内，测量温度必须至少达到150°C。样品转换器应允许在夜间和周末独立进行标准实验，为此应提供至少24个样品位置。作为一个主要焦点，该机器将用于研究过渡金属络合物对甲烷等小分子的活化和固定，通过DFT计算支持的可测量控制参数来描述和预测相互作用的类型和强度，从而可能合理地优化用于存储的吸附材料的结构，以及用于选择性和高效转化甲烷(以及其他小分子如H2、N2、CO或CO2)的催化剂的分子设计。此外，为了完成为MOF合成开发的泰勒制造的配体的完整表征(目标也是在MOF的基础上探索新的存储和催化材料)，该机器对应用科学家来说是必不可少的。