400 MHz solution NMR instrument

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（观测和解耦），可以进行尽可能多的原子核a {B}和a {B}{C}的实验组合。在这种情况下，A代表原子核1H、2H、13C、15N、19F、31P和195Pt，而对于B和C，原子核1H和19F尤为重要。一般来说，机器应该（在可用资金的限制下）进行优化，以允许尽可能多的2D-A/A-或A/B-实验组合，至少对原子核1H， 2H, 13C, 15N, 19F， 31P进行，其中对于B，原子核1H或19F仍然是主要焦点。氘不仅可以作为一个锁定信号，还可以成为一个可以观测到的原子核，几乎不需要任何设备。易于管理，稳定的低温功能至少可达-100°C（更理想的是：-120°C）是绝对强制性的，并且在最佳情况下也应适用于远程测量（例如过夜）。在高温范围内，测量必须可以达到至少150°C。样品更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。作为一个主要的焦点，该机器将用于检查小分子的活化和固定，如甲烷通过过渡金属配合物与目标的溶液，描述和预测相互作用的类型和强度由DFT计算支持的可测量的控制参数。因此，合理优化储存吸附材料的结构以及催化剂的分子设计，特别是甲烷（以及其他小分子，如H2， N2， CO或CO2）的选择性和高效转化将是可能的。此外，为了完成用于MOF合成的泰勒制配体的完整表征（再次以探索基于MOF的新存储和催化材料为目标），机器对于应用科学家来说是必不可少的。

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.