Critical X-Ray Source Upgrade to Chemistry Department X-ray Diffraction Facility

合成化学家需要一系列工具来确定他们制造的分子或材料的结构。确定固体结构最精确的方法之一是单晶X射线结晶学。在这种技术中，已知波长的X射线辐射穿过一种未知化合物的小单晶，由于与晶体中存在的原子核相互作用，X射线光束被衍射成图案。这种模式与原子核在三维空间中的位置有关，通过对模式的分析，可以确定分子的精确结构，提供键长、角度等结构信息。这些信息对于在分子结构或材料的结构与其功能之间建立联系是至关重要的。因此，获得这项技术对于发展具有特定功能的新分子和材料的研究至关重要。对于这项申请支持的研究小组来说，这些功能包括从空气中捕获二氧化碳的材料、将二氧化碳转化为可用燃料的分子催化剂、电池和光捕捉的新材料，以及制药和农用化学品的新候选材料。对于所有这些研究项目，结构的确定是进步的基础。 申请的设备是在化学系的衍射仪上处理X射线源的。我们设施中的仪器是可以使用的，但X射线源过时且效率低下。此外，由于与过时的X射线源相关的限制，仪器的运行经常停止。因此，更换X射线源是最关键、最优先的项目，因为目前的X射线源导致数据收集时间长、由于强度低而数据质量差以及仪器停机时间。随着光源的应用，我们将拥有一台具有现代高强度光源的衍射仪，使设备在分析样品方面具有更多的通用性和效率。 在这项团队拨款的共同申请者小组中体现的多样化研究计划为加拿大人在广泛的化学学科中提供了好处。获得最先进的X光设备是保持进步速度保持竞争力的关键。

Synthetic chemists require an array of tools in order to establish the structures of the molecules or materials they make. One of the most precise methods for determining solid state structures is single crystal X-ray crystallography. In this technique, X-ray radiation of known wavelength is passed through a small single crystal of an unknown compound, and the X-ray beam is diffracted into a pattern as a result of interaction with the nuclei of the atoms present in the crystal. The pattern is related to the position of the nuclei in three dimensional space, and through analysis of the pattern, the precise structure of the molecule can be determined, providing bond lengths, angles and other structural information. This information is crucial for making connections between the structure of a molecule or material and its function. As such, access to this technique is critical for the advancement of research leading to new molecules and materials with specific functions. For the research groups supported by this application those functions include materials that capture of carbon dioxide from air, molecular catalysts that mediate the conversion of carbon dioxide to usable fuels, new materials for batteries and light capture and new candidates for pharmaceuticals and agrochemicals. For all of these research programs, the determination of structure is fundamental to advancement. The equipment applied for deals with the X-ray source on a diffractometer instrument housed in the Department of Chemistry. The instrument in our facility is functional, but the X-ray source is obsolete and inefficient. Furthermore, the operation of the instrument is often halted due to the limitations associated with the outmoded X-ray source. Replacement of the X-ray source is therefore the most critical, high priority item, since the current source leads to long data collection times, poor data quality due to low intensity and instrument down time. With the source applied for, we will have a diffractometer with a modern, high intensity source imbuing the facility with much more versatility and efficiency in terms of the samples it can analyze. The diverse research programs embodied in the co-applicant group for this team grant provide benefits to Canadians in a wide array of chemical disciplines. Access to a state-of-the-art X-ray facility is critical to allow the pace of advancement to remain competitive.