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Solid-State NMR at 1.0 GHz: A World-Leading UK Facility to Deliver Advances in Chemistry, Biology and Materials Science

1.0 GHz 固态核磁共振：世界领先的英国设施，推动化学、生物学和材料科学领域的进步

基本信息

批准号：
EP/R029946/1
负责人：
Steven Brown
金额：
$ 1005.23万
依托单位：
University of Warwick
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2018
资助国家：
英国
起止时间：
2018 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FR029946%2F1
关键词：
Solid State NMR 1.0 GHz

项目摘要

It is the structural arrangement and motion of molecules and ions that determine, e.g., the bulk properties of a material or the function of biomolecules. Therefore, the availability of state-of-the-art analytical infrastructure for probing atomic-level structure and dynamics is essential to enable advances across science. The power of solid-state Nuclear Magnetic Resonance (NMR) spectroscopy as such a probe is being increasingly demonstrated by applications to, e.g., materials for use as batteries or for radioactive waste encapsulation or capture of emitted carbon dioxide, pharmaceutical formulations, and protein complexes relevant to illness. Solid-state NMR is most sensitive to the local chemical structure (usually up to a few bond lengths) around a particular nucleus and is thus well suited to characterising the many important systems that lack periodic order, making it complementary to well-established diffraction techniques.To extend the applicability of NMR, two key limiting factors must be addressed: sensitivity, i.e., the relative intensity of spectral peaks as compared to the noise level, and resolution, i.e., the linewidths of individual peaks that determine whether two close-together signals can be separately observed. Both sensitivity and resolution are much improved by performing NMR experiments at higher magnetic field; this proposal is to provide UK researchers with new solid-state NMR capability at a world-leading magnetic field strength of 23.5 Tesla, corresponding to a frequency for the 1H nucleus of 1.0 GHz. This builds on the very successful and well-established UK 850 MHz Solid-State NMR Facility, so as to create a combined 850 MHz and 1.0 GHz Facility whose sustainable ongoing and future operation will be based on the key factors that have enabled the success of the existing 850 MHz Facility: dedicated Facility Manager support and genuine nationwide buy-in achieved through oversight by a national executive and an independent time allocation procedure.The resonance frequencies of different nuclear isotopes are well separated such that an NMR spectrum is specific to a particular chosen isotope. NMR experiments at 23.5 Tesla will make use of as much of the Periodic Table as possible. In solid-state NMR, the experiment is usually performed by physically rotating the sample around an axis inclined at the so-called magic angle of 54.7 degrees to the magnetic field. Nuclei are classified according to their so-called spin quantum number, I. For the two most important I = 1/2 nuclei, 1H and 13C, 1.0 GHz will much benefit so-called inverse (i.e., 1H) detection experiments, e.g., for pharmaceuticals and protein complexes, as well as 13C-13C correlation experiments, e.g., for investigating structure and dynamics in plant cell walls. High magnetic field is particularly important for the study of the over two thirds of NMR-active isotopes that possess an electric quadrupole moment, i.e., a non-spherical distribution of electric charge (I of 1 and above). The residual broadening (in the usual NMR scale of ppm) that remains in the magic-angle spinning experiment is inversely proportional to the magnetic field squared; as well as improving resolution, the concentration of the signal intensity into a narrower lineshape means a still greater sensitivity dependence on the magnetic field strength. Application examples include 14N and 35,37Cl for pharmaceuticals, and 25Mg, 45Sc and 71Ga in materials science.A test of a powerful technique is its applicability to a wide range of problems. The new 1.0 GHz ultra-high magnetic field solid-state NMR facility will make possible experiments that provide unique information for applications across science, ranging from materials for catalysis, radioactive waste encapsulation, batteries, drug delivery, through gaining new understanding of geological processes, to the life sciences, e.g., plant cell walls, protein complexes, membrane proteins and bone structure.

正是分子和离子的结构排列和运动决定了，例如，材料的整体性质或生物分子的功能。因此，提供最先进的分析基础设施来探测原子级结构和动力学对于实现跨科学的进步至关重要。固态核磁共振（NMR）光谱作为这样的探针的能力越来越多地通过应用于例如，用作电池或用于放射性废物封装或捕获排放的二氧化碳的材料、药物制剂和与疾病相关的蛋白质复合物。固态NMR对特定核周围的局部化学结构（通常高达几个键长）最敏感，因此非常适合表征许多缺乏周期顺序的重要系统，使其成为成熟的衍射技术的补充。为了扩展NMR的适用性，必须解决两个关键限制因素：灵敏度，即，与噪声水平相比的谱峰的相对强度，以及分辨率，即，单个峰的线宽确定是否可以分别观察到两个靠近的信号。通过在更高的磁场下进行核磁共振实验，灵敏度和分辨率都得到了很大的提高;这项提议将为英国研究人员提供新的固态核磁共振能力，其磁场强度为世界领先的23.5特斯拉，相当于1H原子核的频率为1.0 GHz。这是建立在非常成功和完善的英国850 MHz固态NMR设施的基础上，以便创建一个850 MHz和1.0 GHz的组合设施，其可持续的持续和未来的运营将基于使现有850 MHz设施成功的关键因素：专门的设施经理支持和真正的全国性购买-通过国家行政部门的监督和独立的时间分配程序实现。同位素被很好地分离，使得NMR谱对特定选择的同位素是特异性的。23.5特斯拉的核磁共振实验将尽可能多地利用元素周期表。在固态核磁共振中，实验通常通过绕与磁场倾斜54.7度的所谓魔角的轴物理旋转样品来进行。原子核是根据它们所谓的自旋量子数I来分类的。对于两个最重要的I = 1/2核，1H和13 C，1.0 GHz将大大有利于所谓的逆（即，1H）检测实验，例如，用于药物和蛋白质复合物，以及13 C-13 C相关性实验，例如，用于研究植物细胞壁的结构和动力学。高磁场对于研究超过三分之二的具有电四极矩的NMR活性同位素特别重要，即，电荷的非球形分布（I等于或大于1）。魔角旋转实验中残留的残余展宽（以通常的ppm NMR标度计）与磁场平方成反比;除了提高分辨率外，信号强度集中到更窄的线形中意味着对磁场强度的更大灵敏度依赖。应用实例包括用于药物的14 N和35，37 Cl，以及用于材料科学的25 Mg，45 Sc和71 Ga。新的1.0 GHz超高磁场固态NMR设施将使实验成为可能，为科学应用提供独特的信息，从催化材料，放射性废物封装，电池，药物输送，通过获得对地质过程的新理解，到生命科学，例如，植物细胞壁、蛋白质复合物、膜蛋白和骨骼结构。

项目成果

期刊论文数量（10）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Revealing carbon capture chemistry with 17-oxygen NMR spectroscopy.

通过17-氧NMR光谱法揭示了碳捕获化学。

DOI：
10.1038/s41467-022-35254-w
发表时间：
2022-12-15
期刊：
NATURE COMMUNICATIONS
影响因子：
16.6
作者：
Berge, Astrid H.;Pugh, Suzi M.;Short, Marion I. M.;Kaur, Chanjot;Lu, Ziheng;Lee, Jung-Hoon;Pickard, Chris J.;Sayari, Abdelhamid;Forse, Alexander C.
通讯作者：
Forse, Alexander C.

Understanding the Degradation of Methylenediammonium and Its Role in Phase-Stabilizing Formamidinium Lead Triiodide.

DOI：
10.1021/jacs.3c01531
发表时间：
2023-05-10
期刊：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
影响因子：
15
作者：
Duijnstee, Elisabeth A.;Gallant, Benjamin M.;Holzhey, Philippe;Kubicki, Dominik J.;Collavini, Silvia;Sturdza, Bernd K.;Sansom, Harry C.;Smith, Joel;Gutmann, Matthias J.;Saha, Santanu;Gedda, Murali;Nugraha, Mohamad I.;Kober-Czerny, Manuel;Xia, Chelsea;Wright, Adam D.;Lin, Yen-Hung;Ramadan, Alexandra J.;Matzen, Andrew;Hung, Esther Y. -H.;Seo, Seongrok;Zhou, Suer;Lim, Jongchul;Anthopoulos, Thomas D.;Filip, Marina R.;Johnston, Michael B.;Nicholas, Robin J.;Delgado, Juan Luis;Snaith, Henry J.
通讯作者：
Snaith, Henry J.

Discovering the Solid-State Secrets of Lorlatinib by NMR Crystallography: To Hydrogen Bond or not to Hydrogen Bond

通过 NMR 晶体学发现 Lorlatinib 的固态秘密：氢键或非氢键