400 MHz solution NMR instrument

我们正在申请一台具有独立的1H和19 F通道（观察和去耦）的高分辨率溶液NMR机器（至少400 MHz），使用该机器可以执行核A{B}以及A{B}{C}的尽可能多的实验组合。在本文中，A代表原子核1H、2 H、13 C、15 N、19 F、31 P和195 Pt，而对于B和C，原子核1H和19 F是特别重要的。通常，该机器应当（在可用资金的限制内）被优化以允许至少对于核1H、2 H、13 C、15 N、19 F、31 P执行尽可能多的2D-A/A-或A/B-实验组合，其中对于B，核1H或19 F再次处于主要焦点。氘不仅可以作为锁定信号，而且还可以成为一种可观测的原子核，而且几乎不需要设备。一个易于管理的，稳定的低温功能，低至至少-100 °C（更理想的是：-120 ° C）是绝对强制性的，在最好的情况下，也应该是可行的长距离测量（如。G.过夜）。在高温范围内，测量必须能够达到至少150 °C。进样器应允许独立地在夜间和周末进行标准实验，为此应提供至少24个样品位置。作为一个主要的焦点，该机器将用于检查过渡金属络合物在溶液中与目标物的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，因此，合理优化吸附材料的结构，对催化剂进行分子设计，特别是甲烷的有效转化（但也可以是其它小分子如H2、N2、CO或CO2的有效转化）是可能的。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（再次以在MOF的基础上探索用于存储和催化的新材料为目标），该机器对于应用科学家至关重要。

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.