Solid-state NMR studies of inorganic and bioinorganic materials

我们的研究计划采用核磁共振（NMR）光谱学来研究和了解固体材料的结构和性质。 NMR依赖于与磁共振成像（MRI）相同的原理：在原子的中心存在微小的磁体（“核自旋”），当置于大的外部磁场中时，会对射频脉冲做出反应。 通过观察这种情况下核自旋的行为，我们可以了解原子周围的分子和电子结构。 我们特别关注无机和生物无机固体中独特键合环境中的原子。 在渥太华，我们很幸运能够使用世界领先的900 MHz固态NMR光谱仪。 该光谱仪使我们能够分析传统上“困难”的元素，如氯。 我们致力于固体氯核磁共振光谱的开发和应用，以提高我们对核磁共振相互作用的基本理解。 还有几个实际应用的氯固态核磁共振，我们正在追求。 例如，我们感兴趣的是能够在大型膜蛋白离子通道的氯离子结合环境的特点。 为了能够做到这一点，我们需要从检查较小的肽盐酸盐系统开始。 另一个应用是在储氢材料如氯化镁-氨复合物的研究中。 我们打算应用氯，镁，氮，氢核磁共振光谱，观察和更好地了解氨在此和相关的无机系统的吸收和解吸。 我们研究计划的另一个方面涉及重金属-重金属相互作用的表征（例如，银-银相互作用），以便更好地理解NMR光谱学如何用于探测未知结构的新材料中的这些相互作用。 我们采用量子化学计算的NMR参数，我们测量，以证实我们的实验结果，并提高我们的整体理解的结构因素影响的NMR观测值。

Our research program employs nuclear magnetic resonance (NMR) spectroscopy to study and understand the structure and properties of solid materials. NMR relies on the same principle as magnetic resonance imaging (MRI): at the hearts of atoms lie tiny magnets ('nuclear spins') which, when placed in a large external magnetic field, respond to radiofrequency pulses. By observing how the nuclear spins behave under this situation, we can learn a great deal about the molecular and electronic structure surrounding the atom. We are specifically looking at atoms in unique bonding environments in inorganic and bioinorganic solids. In Ottawa we are fortunate to have access to a world-leading 900 MHz solid-state NMR spectrometer. This spectrometer allows us to analyze traditionally "difficult" elements such as chlorine. We are pursuing the development and application of chlorine NMR spectroscopy of solids in order to improve our fundamental understanding of NMR interactions. There are also several practical applications of chlorine solid-state NMR which we are pursuing. For example, we are interested in being able to characterize the chloride ion binding environments in large membrane protein ion channels. To be able to do this, we need to start by examining smaller peptide hydrochloride systems. Another application is in the study of hydrogen storage materials like magnesium chloride-ammonia complexes. We intend to apply chlorine, magnesium, nitrogen, and hydrogen NMR spectroscopy to observe and better understand the absorption and desorption of ammonia in this and related inorganic systems. Another aspect of our research program entails the characterization of heavy metal-heavy metal interactions (e.g., silver-silver interactions) in order to better understand how NMR spectroscopy can be used to probe for these interactions in new materials of unknown structure. We employ quantum chemical calculations of the NMR parameters we measure in order to corroborate our experimental findings, and improve our overall understanding of the structural factors which influence the NMR observables.