MRI: Acquisition of a single crystal x-ray diffractometer at UC Merced

该奖项由主要研究仪器和化学研究仪器计划共同支持。加州大学默塞德分校正在购买一台配备Cu和Mo微焦点X射线源的双源单晶衍射仪，Michael Findlater教授及其同事Ana阿雷瓦洛、Mehmet Baykara、Jennifer Lu、Yanbao Ma。一般来说，X射线衍射仪允许准确和精确地测量分子的完整三维结构，包括键距和角度，并提供关于分子相对于相邻分子的空间排列的准确信息。这里描述的研究影响了许多领域，包括有机和无机化学，量子材料，材料化学，生物化学和催化。该仪器是该机构化学和生物化学本科生和研究生教学、研究和研究培训的组成部分。该设施作为一个区域XRD资源，受益于加州中央谷地区主要本科院校的学生和教师，通过与加州理工州立大学、CSU州立大学东湾分校、CSU州立大学斯坦尼斯劳斯分校和西俄勒冈州大学的积极合作，产生了影响。该奖项旨在加强各级研究和教育。该仪器的研究重点是分子化合物的合成，分离，表征和与第一行金属元素的反应性，这些金属元素表现出这种氧化还原行为。新结构和键合的鉴定长期以来一直是分子无机/有机金属化学的中心原则，SCXRD是一种必不可少的表征工具。 更有效地访问晶体学数据有助于简化结构类似物的开发，并指导基于旋转异构体评估的未来结构修饰的设计。这是发展新型亚硝基试剂的转亚硝基化反应所需要的。 X射线晶体学已经不仅仅是一种结构测定的工具-它是一种允许在原子细节中探索复杂分子构象景观的技术。该仪器有助于开发新的计算工具，使晶体学数据的“多构象”或“系综”建模，揭示隐藏的替代构象的大分子，这往往是理解其功能的关键。 研究人员正在研究SCXRD的单晶选择和操作。对于材料和化学应用，干晶体样品通常用于SCXRD。对于生物化学和生物学应用，在SC-XRD测量期间，样品可以保持在水溶液中。根据不同的应用，使用声学或光学镊子。 水电解是一种可行的制氢选择，有助于向脱碳经济过渡。XRD结果证实了催化材料的结构和纯度。 发现用作固体润滑剂的2D材料的结构对其摩擦性能有着深远的影响。特别是，掺杂Re离子的MoS 2表现出异常，即摩擦对层数的反向依赖性，违反了摩擦随着2D材料中层数的增加而减小的看似普遍的特性。利用该仪器测定结构对摩擦学研究具有重要意义。 SCXRD是识别量子材料新相和结构的重要表征工具。SCXRD用于鉴定合成的量子材料的晶体结构，并研究在引入异质性后它们的晶格和相的演变。 金属卤化物钙钛矿（MHP）作为高效单结太阳能电池中的活性材料在过去十年中迅速崛起。合成这些材料后的第一个也是最关键的步骤是SCXRD，以确定MHPS的晶格常数和晶体取向。如果没有这种表征，对这些样品进行的任何测量都具有相当大的不确定性，并且不允许建立组成和光电行为之间的相关性。 金属有机骨架（MOFs）是由金属离子和它们的有机配体相互连接而成的一种高度结晶的多孔结构，具有优异的形貌和功能可调性，为探索前所未有的催化活性和选择性提供了一个有吸引力的平台。通过SCXRD对这些材料进行表征，可以了解催化活性位点的位置以及这些位点上的电催化作用是如何发生的。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

This award is jointly supported by the Major Research Instrumentation and the Chemistry Research Instrumentation Programs. The University of California - Merced is acquiring a dual-source single crystal diffractometer equipped with Cu and Mo microfocus X-ray sources, Professor Michael Findlater and colleagues Rebeca Arevalo, Mehmet Baykara, Jennifer Lu, Yanbao Ma. In general, an X-ray diffractometer allows accurate and precise measurements of the full three-dimensional structure of a molecule, including bond distances and angles, and provides accurate information about the spatial arrangement of a molecule relative to neighboring molecules. The studies described here impact many areas, including organic and inorganic chemistry, quantum materials, materials chemistry, biochemistry, and catalysis. This instrument is an integral part of teaching as well as research and research training of undergraduate and graduate students in chemistry and biochemistry at this institution. The facility serves as a regional XRD resource benefitting students and faculty from primarily undergraduate institutions within the Central Valley region of California with impacts through active collaborations with researchers California Polytechnic State University, CSU Sate East Bay, CSU State Stanislaus, and Western Oregon University.The award is aimed at enhancing research and education at all levels. Research enabled by the instrument is focused on the synthesis, isolation, characterization, and reactivity of molecular compounds with 1st-row metal elements which exhibit such redox behaviors. The identification of novel structure and bonding has long been a central tenet of molecular inorganic / organometallic chemistry, and SCXRD is an essential characterization tool. More efficient access to crystallographic data helps streamline the development of structural analogues and guide the design of future structural modifications based on rotamer assessment. This is needed of the development of transnitrosylation reactions from novel nitrosoreagents. X-ray crystallography has become much more than a tool for structure determination - it is a technique that allows the exploration of the conformational landscapes of complex molecules in atomic detail. The instrument helps develop new computational tools that enable "multi-conformer" or "ensemble" modeling of crystallographic data, revealing hidden alternative conformations of macromolecules, which is often critical for understanding their functions. Researchers are working on single crystal selection and manipulation for the SCXRD. For material and chemical applications, dry crystal specimen is commonly used in the SCXRD. For biochemical and biological applications, the specimen may stay in aqueous solutions during the SC-XRD measurements. Depending on different applications, either acoustic or optical tweezers are utilized. Water electrolysis is a viable option towards hydrogen production that facilitates the transition into a decarbonized economy. The structures and purity of catalytic materials are Confirmed by XRD results. The discovery that the structure of 2D materials used as solid lubricants has a profound effect on their frictional properties. In particular, MoS2 doped with Re ions exhibits an anomalous, i.e. inverse dependence of friction on number of layers in violation of the seemingly universal trait that friction decreases with increasing number of layers in 2D materials. Structure determination using the instrument is of prime importance for friction research. SCXRD is an essential characterization tool for identifying new phases and structures of quantum materials. SCXRD is used to identify the crystal structure of the synthesized quantum materials and study the evolution of their lattice and phase upon the introduction of heterogeneities. Metal halide perovskites (MHPs) have had a meteoric rise in the last decade as active materials in high-efficiency single junction solar cells. The first and most critical step following synthesis of these materials is SCXRD to ascertain lattice constants and crystal orientation of the MHPS. Without this characterization, any measurement done on these samples have retain considerable uncertainty and do not allow to establish the correlations between composition and optoelectronic behavior. Metal organic frameworks (MOFs), consisting of metal ions and their interlinking organic ligands, can be formed into a highly crystalline porous structure with excellent tunability in both morphology and functionality, which provides an attractive platform to explore unprecedented catalytic activity and selectivity. Characterization of these materials with SCXRD allow understanding where the catalytically active sites are located and how the electrocatalysis occurred on those sites.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.