Solid-State NMR Across the Periodic Table: Methods and Applications

固体核磁共振（SSNMR）光谱是表征分子水平结构和动力学的最强大的技术。NMR光谱比任何其他类型的光谱对结构差异和变化更敏感，这使得NMR在化学，生物化学，物理学和材料科学中的应用非常宝贵。然而，它的主要缺点是它的灵敏度：由于NMR是一种非常低的能量光谱，它可能需要很长时间才能获得高信噪比（S/N）的光谱。直到最近，获取元素周期表中许多核素（约80%）的NMR谱还是非常困难的（或在某些情况下是不可能的）-这些被统称为不受欢迎的NMR核素。事实上，NMR的圣杯之一是解决低灵敏度的问题，这将使NMR实验对更广泛的材料开放，并减少传统NMR实验的时间范围。NMR硬件和实验设计方面的最新进展已经为SSNMR的研究开辟了大部分的周期表;我们的研究小组在后者方面发挥了重要作用。我们设计了专门的脉冲序列，能够扫描大的频率带宽和增强信号，这使得能够采集各种不受欢迎的核素的NMR光谱。在接下来的五年里，我们计划将SSNMR提升到一个新的水平，设计脉冲序列和采集方法，并使用最先进的硬件，以开放整个NMR活性核素的周期表，以通过SSNMR进行研究。我们的战略是两层的，具有基础方法开发和应用科学：1。将开发新的方法和脉冲序列，以推动核磁共振信号增强的极限，并获得各种不受欢迎的核素的核磁共振谱。2.这些方法将用于与来自世界各地的合成和材料化学家的合作项目。为了合理设计具有理想性能的新材料，我们必须深入了解它们的分子水平结构和动力学-我们的新方法将提供这些信息。 我们将从不接受核素的角度研究一系列系统，包括活性药物成分（API;包括药丸，片剂和其他剂型），框架和多孔固体（包括分子机器和非均相催化剂），以及纳米颗粒和纳米结构域（包括用于电信应用和API配方的光学活性NP）。 我们的方法将对新材料的设计和表征产生重大影响;在该计划下培训的学生将为进入学术，政府或工业劳动力做好充分准备，并为加拿大的社会经济福祉做出重大贡献。

Solid-state NMR (SSNMR) spectroscopy is the most powerful technique for the characterization of molecular-level structure and dynamics. NMR spectra are more sensitive to structural differences and changes than any other type of spectroscopy, which makes NMR invaluable for use in chemistry, biochemistry, physics and materials science. However, its major shortcoming is its sensitivity: since NMR is a very low energy spectroscopy, it can take a long time to acquire spectra with high signal-to-noise (S/N) ratios. Until recently, it was very difficult (or in some cases impossible) to acquire NMR spectra for many of the nuclides of the elements in the periodic table (about 80%) - these are collectively known as unreceptive NMR nuclides. Indeed, one of the holy grails of NMR is to solve the problem of low sensitivity, which would open NMR experimentation to a much broader range of materials, as well as reducing the time frames of conventional NMR experiments.******Recent advances in both NMR hardware and experimental design have opened up much of the periodic table to investigation by SSNMR; our research group has played a major role in the latter respect. We have designed specialized pulse sequences that are capable of sweeping large frequency bandwidths and enhancing signal, which has permitted acquisition of NMR spectra of a wide range of unreceptive nuclides.******Over the next five years, we plan to take SSNMR to the next level, and design pulse sequences and acquisition methodologies, in concert with the use of state-of-the-art hardware, to open up the entire periodic table of NMR-active nuclides to study by SSNMR. Our strategy is two-tiered, featuring both fundamental methods development and applied science: 1. New methodologies and pulse sequences will be developed, to push the limits of NMR signal enhancement and to acquire NMR spectra of a variety of unreceptive nuclides. 2. These methods will be used in collaborative projects with synthetic and materials chemists from around the world. In order to rationally design new materials with desirable properties, we must have an intimate understanding of their molecular-level structure and dynamics - our new methods will provide this information. We will investigate an array of systems from the perspective of unreceptive nuclides, including active pharmaceutical ingredients (APIs; including pills, tablets, and other dosage forms), framework and porous solids (including molecular machines and heterogeneous catalysts), and nanoparticles and nanodomains (including optically active NPs used in telecommunications applications and API formulations). Our methods will have major implications for how new materials are designed and characterized; students who train under this program will be well prepared to enter academic, government, or industrial workforces, and make major contributions to the socioeconomic well-being of Canada.**